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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)piperidin-1-yl)-3-oxopropoxy)propanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide ID: ALA5288734
Max Phase: Preclinical
Molecular Formula: C53H66F3N9O7S
Molecular Weight: 1030.23
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)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
Standard InChI: InChI=1S/C53H66F3N9O7S/c1-29(33-9-11-35(12-10-33)47-31(3)58-28-73-47)60-50(69)43-24-39(66)27-65(43)51(70)48(52(5,6)7)63-45(67)15-19-72-20-16-46(68)64-17-13-34(14-18-64)40-25-41-42(26-44(40)71-8)61-32(4)62-49(41)59-30(2)36-21-37(53(54,55)56)23-38(57)22-36/h9-12,21-23,25-26,28-30,34,39,43,48,66H,13-20,24,27,57H2,1-8H3,(H,60,69)(H,63,67)(H,59,61,62)/t29-,30+,39+,43-,48+/m0/s1
Standard InChI Key: XIYLKDBXWAJZIS-AHHHCUNGSA-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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 1030.23Molecular Weight (Monoisotopic): 1029.4758AlogP: ┄#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 ] 2. Abbott, Jason R JR and 15 more authors. 2018-07-26 Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling. [PMID:29856609 ] 3. Hodges, Timothy R TR and 21 more authors. 2018-10-11 Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. [PMID:30205005 ]