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BI-0474

CAT: 0957-E1356-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0957-E1356-01Size:1 mg
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Description
BI-0474 is a potent inhibitor of KRASG12C with an IC50 value of 7.0 nM. It inhibits GDP-KRAS::SOS1 protein-protein interactions. It exhibits anti-proliferative and anti-tumour activity and can be used in cancer research.
CAS Number
2750570-55-7
Target
Ras
Activity
Apoptosis
Molecular Formula
C30H37N9O2S

Chemical Information

(S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
CAS Number2750570-55-7
PubChem CID165416585
IUPAC Name(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Molecular FormulaC30H37N9O2S
Molecular Weight587.7
XLogP4.1
Topological Polar Surface Area160
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1050
SMILES
C[C@H]1CN(CCN1C2=CC(=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)N6CCN(CC6)C(=O)C=C)C
InChI
InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1
InChIKey
CKAMBYUZKWQCKJ-ADSBAMQRSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
CAS: 2750570-55-7
CID: 165416585
Formula: C30H37N9O2S
MW: 587.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.7
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass587.27909263
Monoisotopic Mass587.27909263
Topological Polar Surface Area160 Ų
Heavy Atom Count42
Formal Charge0
Complexity1050
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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