(S)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-1-((2S,5S,8S,11S)-14-amino-8-(aminomethyl)-2,11-bis(hydroxymethyl)-5-(naphthalen-1-ylmethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecane)pyrrolidine-2-carboxamide

ID: ALA4741413

Chembl Id: CHEMBL4741413

PubChem CID: 162646061

Max Phase: Preclinical

Molecular Formula: C33H47N9O10

Molecular Weight: 729.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O

Standard InChI:  InChI=1S/C33H47N9O10/c1-17(45)27(28(36)47)41-32(51)25-10-5-11-42(25)33(52)24(16-44)40-29(48)21(12-19-8-4-7-18-6-2-3-9-20(18)19)38-30(49)22(13-34)39-31(50)23(15-43)37-26(46)14-35/h2-4,6-9,17,21-25,27,43-45H,5,10-16,34-35H2,1H3,(H2,36,47)(H,37,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)/t17-,21+,22+,23+,24+,25+,27+/m1/s1

Standard InChI Key:  OXOPLJKMWZGJTQ-SIWPFOTRSA-N

Alternative Forms

1. Parent:

   

   ALA4741413

   ---

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: 729.79

Molecular Weight (Monoisotopic): 729.3446

AlogP: -5.43

#Rotatable Bonds: 18

Polar Surface Area: 321.63

Molecular Species: BASE

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.35

CX Basic pKa: 12.99

CX LogP: -6.13

CX LogD: -7.47

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.17

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