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(2S,4R)-1-((S)-2-(3-(3-(4-(4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-7-methoxy-2-methylquinazolin-6-yl)piperidine-1-carbonyl)azetidin-1-yl)propanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide ID: ALA5271739
Max Phase: Preclinical
Molecular Formula: C54H67F3N10O6S
Molecular Weight: 1041.26
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)C2CN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1
Standard InChI: InChI=1S/C54H67F3N10O6S/c1-29(33-9-11-35(12-10-33)47-31(3)59-28-74-47)61-50(70)44-22-40(68)27-67(44)52(72)48(53(5,6)7)64-46(69)15-16-65-25-37(26-65)51(71)66-17-13-34(14-18-66)41-23-42-43(24-45(41)73-8)62-32(4)63-49(42)60-30(2)36-19-38(54(55,56)57)21-39(58)20-36/h9-12,19-21,23-24,28-30,34,37,40,44,48,68H,13-18,22,25-27,58H2,1-8H3,(H,61,70)(H,64,69)(H,60,62,63)/t29-,30+,40+,44-,48+/m0/s1
Standard InChI Key: PSOVKXRDLYFVBF-NBTSNHPGSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 1041.26Molecular Weight (Monoisotopic): 1040.4918AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Zhou Z, Zhou G, Zhou C, Fan Z, Cui R, Li Y, Li R, Gu Y, Li H, Ge Z, Cai X, Jiang B, Wang D, Zheng M, Xu T, Zhang S.. (2023) Discovery of a Potent, Cooperative, and Selective SOS1 PROTAC ZZ151 with In Vivo Antitumor Efficacy in KRAS-Mutant Cancers., 66 (6): [PMID:36897932 ] [10.1021/acs.jmedchem.3c00075 ]
