(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 octanoate

ID: ALA4756686

Chembl Id: CHEMBL4756686

PubChem CID: 162655656

Max Phase: Preclinical

Molecular Formula: C31H52N6O7

Molecular Weight: 620.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)OC[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/C31H52N6O7/c1-4-5-6-7-11-14-28(40)44-20-26(37-30(42)25(19-38)35-27(39)18-33)31(43)36-24(16-22-12-9-8-10-13-22)29(41)34-23(17-32)15-21(2)3/h8-10,12-13,21,23-26,38H,4-7,11,14-20,32-33H2,1-3H3,(H,34,41)(H,35,39)(H,36,43)(H,37,42)/t23-,24-,25-,26-/m0/s1

Standard InChI Key:  UAXGTXSNMNEJTE-CQJMVLFOSA-N

Alternative Forms

1. Parent:

   

   ALA4756686

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 620.79

Molecular Weight (Monoisotopic): 620.3897

AlogP: 0.03

#Rotatable Bonds: 22

Polar Surface Area: 214.97

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa: 9.18

CX LogP: 0.46

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: 0.21

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

Source(1):

• Scientific Literature