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N-(4-((3S,4S)-4-(2-((S)-1-((2S,4R)-4-hydroxy-2-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethoxy)-3-methylpiperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide ID: ALA4786359
PubChem CID: 156055010
Max Phase: Preclinical
Molecular Formula: C47H57N9O7S
Molecular Weight: 892.10
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N2CC[C@H](OCC(=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)[C@@H](C)C2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
Standard InChI: InChI=1S/C47H57N9O7S/c1-27-23-55(32-15-16-36(40(21-32)62-7)52-44(59)37-10-8-9-34(51-37)35-17-19-49-54-35)20-18-39(27)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)22-38(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,21,26-28,33,38-39,43,57H,18,20,22-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28-,33+,38-,39-,43+/m0/s1
Standard InChI Key: GHFASOYKYKNVGE-QSQOCCPDSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 892.10Molecular Weight (Monoisotopic): 891.4102AlogP: 5.77#Rotatable Bonds: 14Polar Surface Area: 204.00Molecular Species: NEUTRALHBA: 12HBD: 5#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 5#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.39CX Basic pKa: 3.89CX LogP: 3.67CX LogD: 3.66Aromatic Rings: 5Heavy Atoms: 64QED Weighted: 0.09Np Likeness Score: -1.01