D3S-001

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H35F6N7O3
Molecular Weight	679.6558
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC(N)=C(F)C([C@@H]2CC3=C(CO2)C(=NC(OC[C@@]45CCCN4C[C@H](F)C5)=N3)N6CCN([C@@H](CC#N)C6)C(=O)C(F)=C)=C1C(F)(F)F

InChI

InChIKey=JOLORSRKBHXPFT-PNGHJTAWSA-N

InChI=1S/C32H35F6N7O3/c1-17-10-22(40)27(35)25(26(17)32(36,37)38)24-11-23-21(15-47-24)28(43-8-9-45(29(46)18(2)33)20(14-43)4-6-39)42-30(41-23)48-16-31-5-3-7-44(31)13-19(34)12-31/h10,19-20,24H,2-5,7-9,11-16,40H2,1H3/t19-,20+,24+,31+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C32H35F6N7O3
Molecular Weight	679.6558
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:45:57 UTC 2023` Edited by `admin` on `Sat Dec 16 18:45:57 UTC 2023`
Record UNII	PFW9YLB86H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

D3S-001

Code

English

2-PIPERAZINEACETONITRILE, 4-(7-(3-AMINO-2-FLUORO-5-METHYL-6-(TRIFLUOROMETHYL)PHENYL)-2-(((2R,7AS)-2-FLUOROTETRAHYDRO-1H-PYRROLIZIN-7A(5H)-YL)METHOXY)-7,8-DIHYDRO-5H-PYRANO(4,3-D)PYRIMIDIN-4-YL)-1-(2-FLUORO-1-OXO-2-PROPEN-1-YL)-, (2S)-

Systematic Name

English

2-((S)-4-((S)-7-(3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl)-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

932223

Created by admin on Sat Dec 16 18:45:57 UTC 2023 , Edited by admin on Sat Dec 16 18:45:57 UTC 2023

Code System Code Type Description

PUBCHEM

167251905

Created by admin on Sat Dec 16 18:45:57 UTC 2023 , Edited by admin on Sat Dec 16 18:45:57 UTC 2023

PRIMARY

FDA UNII

PFW9YLB86H

Created by admin on Sat Dec 16 18:45:57 UTC 2023 , Edited by admin on Sat Dec 16 18:45:57 UTC 2023

PRIMARY

CAS

2706637-43-4

Created by admin on Sat Dec 16 18:45:57 UTC 2023 , Edited by admin on Sat Dec 16 18:45:57 UTC 2023

PRIMARY

Related Record Type Details


					ES4I8456YD

GTPASE KRAS G12C MUTANT

TARGET -> INHIBITOR

Comments:

D3S-001 achieved rapid and near complete (> 95%) KRAS G12C inhibition within 2 hours at 5 nM.

Interaction Type:

IRREVERSIBLE INHIBITOR

Qualification:

kinact/Ki

Amount:

Related Record Type Details


					PFW9YLB86H

D3S-001

ACTIVE MOIETY

Amount: