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N-((S)-3-((S)-1-((S)-1-amino-4-methylpentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-2-((S)-2-(2-aminoacetamido)-3-hydroxypropanamido)-3-oxopropyl)octanamide ID: ALA4778987
Chembl Id: CHEMBL4778987
PubChem CID: 162662324
Max Phase: Preclinical
Molecular Formula: C31H53N7O6
Molecular Weight: 619.81
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CN)CC(C)C
Standard InChI: InChI=1S/C31H53N7O6/c1-4-5-6-7-11-14-27(40)34-19-25(38-31(44)26(20-39)36-28(41)18-33)30(43)37-24(16-22-12-9-8-10-13-22)29(42)35-23(17-32)15-21(2)3/h8-10,12-13,21,23-26,39H,4-7,11,14-20,32-33H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)(H,37,43)(H,38,44)/t23-,24-,25-,26-/m0/s1
Standard InChI Key: KDSRCLQHTMLCEV-CQJMVLFOSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 619.81Molecular Weight (Monoisotopic): 619.4057AlogP: -0.40#Rotatable Bonds: 22Polar Surface Area: 217.77Molecular Species: BASEHBA: 8HBD: 8#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 10#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.64CX Basic pKa: 9.18CX LogP: -0.27CX LogD: -2.61Aromatic Rings: 1Heavy Atoms: 44QED Weighted: 0.08Np Likeness Score: 0.04
References 1. Iyer, Malliga R., Wood, Casey M., Kunos, George. (2020) Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors, 11 (10): [PMID:33479618 ] [10.1039/d0md00210k ]