(S)-2-((S)-2-((S)-2-((S)-2-(2-aminoacetamido)-3-hydroxypropanamido)-3-(4-benzyl-1H-1,2,3-triazol-1-yl)propanamido)-3-phenylpropanamido)-4-methylpentanamide

ID: ALA3589128

Chembl Id: CHEMBL3589128

PubChem CID: 122180705

Max Phase: Preclinical

Molecular Formula: C32H43N9O6

Molecular Weight: 649.75

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O

Standard InChI:  InChI=1S/C32H43N9O6/c1-20(2)13-24(29(34)44)36-30(45)25(15-22-11-7-4-8-12-22)37-31(46)26(38-32(47)27(19-42)35-28(43)16-33)18-41-17-23(39-40-41)14-21-9-5-3-6-10-21/h3-12,17,20,24-27,42H,13-16,18-19,33H2,1-2H3,(H2,34,44)(H,35,43)(H,36,45)(H,37,46)(H,38,47)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  DLHLAUJNPITBMI-FWEHEUNISA-N

Alternative Forms

1. Parent:

   

   ALA3589128

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 649.75

Molecular Weight (Monoisotopic): 649.3336

AlogP: -1.47

#Rotatable Bonds: 18

Polar Surface Area: 236.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.34

CX Basic pKa: 7.84

CX LogP: -0.78

CX LogD: -1.35

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.09

Np Likeness Score: -0.36

References

1. Zhao F, Darling JE, Gibbs RA, Hougland JL..  (2015)  A new class of ghrelin O-acyltransferase inhibitors incorporating triazole-linked lipid mimetic groups.,  25  (14): [PMID:26009163] [10.1016/j.bmcl.2015.05.009]

Source

Source(1):

• Scientific Literature