ChemSpider 2D Image | Berzosertib | C24H25N5O3S


  • Molecular FormulaC24H25N5O3S
  • Average mass463.552 Da
  • Monoisotopic mass463.167816 Da
  • ChemSpider ID30773968

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1232416-25-9 [RN]
2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]- [ACD/Index Name]
5-[4-(Isopropylsulfonyl)phenyl]-3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-2-pyrazinamin [German] [ACD/IUPAC Name]
5-[4-(Isopropylsulfonyl)phenyl]-3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-2-pyrazinamine [ACD/IUPAC Name]
5-[4-(Isopropylsulfonyl)phényl]-3-(3-{4-[(méthylamino)méthyl]phényl}-1,2-oxazol-5-yl)-2-pyrazinamine [French] [ACD/IUPAC Name]
berzosertib [French] [INN]
berzosertib [Spanish] [INN]
Berzosertib [INN] [USAN]
berzosertibum [Latin] [INN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2452
      H303;H313;H317;H333;H334;H335;H374 Axon Medchem 2452
      no pictogram Axon Medchem 2452
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P341 Axon Medchem 2452
      Warning Axon Medchem 2452
    • Target Organs:

      ATM/ATR inhibitor TargetMol T2669
    • Bio Activity:

      ATR MedChem Express HY-13902
      ATR/ATM TargetMol T2669
      Cell Cycle/DNA Damage MedChem Express HY-13902
      Cell Cycle/DNA Damage; MedChem Express HY-13902
      PI3K/Akt/mTOR Signaling TargetMol T2669
      VE-822 is a selective ATR inhibitor with an Ki value of 0.2 nM, >150 fold selectivity over ATM (Ki=34 nM), DNA-PK (Ki >4 uM) and mTOR (Ki >1 uM).; IC50 Value: 0.2 nM (Ki); 19 nM (Cell IC50) [1]; Target: ATR; in vitro: VE-822, a close analog of VE-821, has increased potency against ATR retaining the excellent ATR selectivity pro?le. MedChem Express HY-13902

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.7±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 40.28
Polar Surface Area: 132 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 366.8±3.0 cm3

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