Zoldonrasib
(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
Molecular Identity
Zoldonrasib
(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
PubChem CID: 168201327
2D Structure
Properties
C63H88F3N11O7
Molecular Formula
1168.40
Molecular Weight
g/mol
1167.6820
Exact Mass
Da
7.2
XLogP
Above Lipinski threshold
160
TPSA
May have limited oral absorption
2
H-Bond Donors
17
H-Bond Acceptors
2370
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=C(C=C(C=N1)N2CCN(CC2)C3CC3)C4=C5CC(COC(=O)C6CCCN(N6)C(=O)C(CC7CN(CCO7)C8=CC5=C(N4CC(F)(F)F)C=C8)NC(=O)C(C9CCCC9)N1CCC2(C1)CCN(C2)C(=O)C1C(N1C)C1CC1)(C)C)OCIsomeric SMILES
SMILES: C[C@@H](C1=C(C=C(C=N1)N2CCN(CC2)C3CC3)C4=C5CC(COC(=O)[C@@H]6CCCN(N6)C(=O)[C@H](C[C@H]7CN(CCO7)C8=CC5=C(N4CC(F)(F)F)C=C8)NC(=O)[C@H](C9CCCC9)N1CC[C@@]2(C1)CCN(C2)C(=O)[C@H]1[C@H](N1C)C1CC1)(C)C)OCSynonyms(20)
ZoldonrasibXJ52BWK3XE3034802-05-3RefChem:1101199KRAS G12D inhibitor 182922732-54-3RMC-9805RMC9805RMI-5921zoldonrasib [INN]Zoldonrasib/RMI-5921ZOLDONRASIB [USAN]KRAS G12D IN 18SCHEMBL26348957GTPL13482
Data from PubChem (NCBI)
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