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

Alternative Forms

  1. Parent:

    ALA4778987

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Associated Targets(non-human)

Mboat4 Ghrelin O-acyltransferase (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 619.81Molecular Weight (Monoisotopic): 619.4057AlogP: -0.40#Rotatable Bonds: 22
Polar Surface Area: 217.77Molecular Species: BASEHBA: 8HBD: 8
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.64CX Basic pKa: 9.18CX LogP: -0.27CX LogD: -2.61
Aromatic 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]

Source