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Elisrasib (D3S-001) 50mg

CAT: 0628-A24548-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24548-50Size:50 mg
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CAS Number
2914919-85-8

Chemical Information

D3S-001

D3S-001 is under investigation in clinical trial NCT05410145 (A Study of D3S 001 Monotherapy or Combination Therapy in Subjects With Advanced Solid Tumors With a KRAS p.g12c Mutation).

CAS Number2914919-85-8
PubChem CID167251905
IUPAC Name2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Molecular FormulaC32H35F6N7O3
Molecular Weight679.7
XLogP3.8
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1250
SMILES
CC1=CC(=C(C(=C1C(F)(F)F)[C@@H]2CC3=C(CO2)C(=NC(=N3)OC[C@@]45CCCN4C[C@@H](C5)F)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F)F)N
InChI
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
InChIKey
JOLORSRKBHXPFT-PNGHJTAWSA-N
Chemical Structure
2D Structure
2D structure of D3S-001
CAS: 2914919-85-8
CID: 167251905
Formula: C32H35F6N7O3
MW: 679.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass679.27055698
Monoisotopic Mass679.27055698
Topological Polar Surface Area121 Ų
Heavy Atom Count48
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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