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(2S,4R)-1((S)-2-(7-(4-(6-Chloro-1-(4-fluoro-3,5-dimethylbenzyl)-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1H-benzo[d]imidazol-4-yl)-piperazin-l-yl)heptanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide ID: ALA5208837
PubChem CID: 168297272
Max Phase: Preclinical
Molecular Formula: C55H72ClFN10O4S
Molecular Weight: 1023.76
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
Standard InChI: InChI=1S/C55H72ClFN10O4S/c1-34-22-38(23-35(2)47(34)57)27-67-44-25-41(56)24-43(48(44)62-53(67)65-31-55(32-65)29-58-30-55)64-20-18-63(19-21-64)17-11-9-8-10-12-46(69)61-50(54(5,6)7)52(71)66-28-42(68)26-45(66)51(70)60-36(3)39-13-15-40(16-14-39)49-37(4)59-33-72-49/h13-16,22-25,33,36,42,45,50,58,68H,8-12,17-21,26-32H2,1-7H3,(H,60,70)(H,61,69)/t36-,42+,45-,50+/m0/s1
Standard InChI Key: RWXRMOUTGNDVRG-UEFBMBKASA-N
Molfile:
RDKit 2D
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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: 1023.76Molecular Weight (Monoisotopic): 1022.5131AlogP: ┄#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 C, Fan Z, Zhou Z, Li Y, Cui R, Liu C, Zhou G, Diao X, Jiang H, Zheng M, Zhang S, Xu T.. (2022) Discovery of the First-in-Class Agonist-Based SOS1 PROTACs Effective in Human Cancer Cells Harboring Various KRAS Mutations., 65 (5.0): [PMID:35230841 ] [10.1021/acs.jmedchem.1c01774 ]
