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Divarasib

CAT: 0127-BUP03614-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03614-06Size:200 mg
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CAS Number
2417987-45-0
Synonyms
GDC-6036
Purity
=98%
Smiles
C[C@H]1CN(CCN1c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(c(Cl)cc12)-c1nc(N)cc(C)c1C(F)(F)F)C(=O)C=C

Chemical Information

Divarasib

Divarasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, divarasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.

CAS Number2417987-45-0
PubChem CID146624881
IUPAC Name1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
Molecular FormulaC29H32ClF4N7O2
Molecular Weight622.1
XLogP5.4
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity997
SMILES
C[C@H]1CN(CCN1C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C(=CC(=N4)N)C)C(F)(F)F)F)OC[C@@H]5CCCN5C)C(=O)C=C
InChI
InChI=1S/C29H32ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36)/t16-,17-/m0/s1
InChIKey
ZRBPIAWWRPFDPY-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of Divarasib
CAS: 2417987-45-0
CID: 146624881
Formula: C29H32ClF4N7O2
MW: 622.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.1
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass621.2242136
Monoisotopic Mass621.2242136
Topological Polar Surface Area101 Ų
Heavy Atom Count43
Formal Charge0
Complexity997
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A24528-5Divarasib (GDC-6036) 5mg

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