Dorsomorphin C24H25N5O structure

C24H25N5O structure
Molecular Formula C24H25N5O
Average mass 399.488 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 118.9±0.5 cm3
Polarizability 47.1±0.5 10-24cm3
Surface Tension 51.7±7.0 dyne/cm
Molar Volume 318.3±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1708
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1708
      IRRITANT Matrix Scientific 096736
      no pictogram Axon Medchem 1708
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1708
      Warning Axon Medchem 1708
    • Target Organs:

      AMPK inhibitor TargetMol T1977
    • Bio Activity:

      AMPK MedChem Express HY-13418A
      AMPK TargetMol T1977
      Dorsomorphin(Compound C; BML-275) has been shown to act as a potent and selective inhibitor of AMPK (AMP-activated protein kinase; Ki = 109 nM), induced by AICAR and metformin; also inhibits the bone
      morphogenetic protein type 1 receptors ACTR-I (ALK2), BMPR-IA (ALK3), and BMPR-IB (ALK 6). MedChem Express
      Dorsomorphin(Compound C; BML-275) has been shown to act as a potent and selective inhibitor of AMPK (AMP-activated protein kinase; Ki = 109 nM), induced by AICAR and metformin; also inhibits the bone morphogenetic protein type 1 receptors ACTR-I (ALK2), BMPR-IA (ALK3), and BMPR-IB (ALK 6).; IC50 value: 109 nM (Ki for AMPK); Target: AMPK; in vitro: Compound C treatment of MCF7 cells led to Bax redistribution from the cytoplasm to mitochondria and cell death.ceramide synthase 5 (LASS/CerS 5) is involved in Compound C-induced ceramide upregulation. MedChem Express HY-13418A
      Dorsomorphin(Compound C; BML-275) has been shown to act as a potent and selective inhibitor of AMPK (AMP-activated protein kinase; Ki = 109 nM), induced by AICAR and metformin; also inhibits the bone morphogenetic protein type 1 receptors ACTR-I (ALK2), BMPR-IA (ALK3), and BMPR-IB (ALK 6).;IC50 value: 109 nM (Ki for AMPK);Target: AMPK;In vitro: Compound C treatment of MCF7 cells led to Bax redistribution from the cytoplasm to mitochondria and cell death.ceramide synthase 5 (LASS/CerS 5) is involved in Compound C-induced ceramide upregulation. Downregulation of LASS/CerS 5 was found to attenuate Compound C-mediated ceramide production, Bax redistribution, and cell death [1]. compound C prevented UPR marker glucose-regulated protein 78 (GRP78) accumulation and exerted enhanced cytotoxicity during glucose deprivation. compound C had a unique mode of action to suppress the transcriptional activation of UPR-targeted genes, as compared with the classic UPR inhibitors versipelostatin and MedChem Express HY-13418A
      PI3K/Akt/mTOR MedChem Express HY-13418A
      PI3K/Akt/mTOR Signaling TargetMol T1977
      PI3K/Akt/mTOR; MedChem Express HY-13418A

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 58.99
Polar Surface Area: 56 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 318.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 569.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.92E-012 (Modified Grain method)
Subcooled liquid VP: 4.66E-010 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.933
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3477 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.85E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.272E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -15.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3294
Biowin2 (Non-Linear Model) : 0.0137
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7892 (months )
Biowin4 (Primary Survey Model) : 3.0417 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1116
Biowin6 (MITI Non-Linear Model): 0.0036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0175
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.21E-008 Pa (4.66E-010 mm Hg)
Log Koa (Koawin est ): 20.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 48.3 
Octanol/air (Koa) model: 3.42E+007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999 
Mackay model : 1 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 189.7008 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.677 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.818E+005
Log Koc: 5.582 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.544 (BCF = 349.8)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 2.85E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.106E+014 hours (1.711E+013 days)
Half-Life from Model Lake : 4.479E+015 hours (1.866E+014 days)
Removal In Wastewater Treatment:
Total removal: 40.46 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 40.06 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.09e-008 1.35 1000 
Water 8.2 1.44e+003 1000 
Soil 87.7 2.88e+003 1000 
Sediment 4.09 1.3e+004 0 
Persistence Time: 2.98e+003 hr

Click to predict properties on the Chemicalize site

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