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ChemSpider 2D Image | Vemurafenib | C23H18ClF2N3O3S


  • Molecular FormulaC23H18ClF2N3O3S
  • Average mass489.922 Da
  • Monoisotopic mass489.072540 Da
  • ChemSpider ID24747352

More details:

Featured data source

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

1-Propanesulfonamide, N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]- [ACD/Index Name]
918504-65-1 [RN]
N-(3-{[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-1-propanesulfonamide [ACD/IUPAC Name]
N-(3-{[5-(4-Chlorophényl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophényl)-1-propanesulfonamide [French] [ACD/IUPAC Name]
N-(3-{[5-(4-Chlorphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorphenyl)-1-propansulfonamid [German] [ACD/IUPAC Name]

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

CHEBI:63637 [DBID]
PLX4032 [DBID] [Wiki]
PLX-4032 [DBID]
RG 7204 [DBID]
RO 5185426 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1624
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1624
      IRRITANT Matrix Scientific 094173
      L01XE15 Wikidata Q423111
      no pictogram Axon Medchem 1624
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1624
      Warning Axon Medchem 1624
    • Target Organs:

      Raf inhibitor TargetMol T2382
    • Chemical Class:

      A pyrrolopyridine that is 1<element>H</element>-pyrrolo[2,3-<ital>b</ital>]pyridine which is substituted at position 5 by a <ital>p</ital>-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluo robenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. ChEBI CHEBI:63637
    • Bio Activity:

      B-Raf;C-Raf;ACK1;SRMS TargetMol T2382
      MAPK MedChem Express HY-12057
      MAPK ; MedChem Express HY-12057
      MAPK Signaling TargetMol T2382
      Raf MedChem Express HY-12057
      Vemurafenib (PLX4032, RG7204; RO5185426) is a novel and potent inhibitor of B-RafV600E with IC50 of 31 nM. MedChem Express
      Vemurafenib (PLX4032, RG7204; RO5185426) is a novel and potent inhibitor of B-RafV600E with IC50 of 31 nM.; IC50 value: 31 nM(B-RafV600E); 48 nM (c-Raf )[1]; Target: B-RafV600E; Target: PLX4032 inhibits B-RAFV600E, C-RAF, as well as wildtype B-RAF, with IC50 of 31 nM, 48 nM and 100 nM, respectively. MedChem Express HY-12057

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

Density: 1.5±0.1 g/cm3
Boiling Point: 711.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 384.0±35.7 °C
Index of Refraction: 1.653
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 898.23
ACD/KOC (pH 5.5): 4347.68
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 88.26
ACD/KOC (pH 7.4): 427.18
Polar Surface Area: 100 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 332.4±3.0 cm3

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