ID: ALA21025

Max Phase: Preclinical

Molecular Formula: C24H30N2O5S

Molecular Weight: 458.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C24H30N2O5S/c1-2-3-9-19(25-23(29)21(32)15-16-7-5-4-6-8-16)22(28)26-20(24(30)31)14-17-10-12-18(27)13-11-17/h4-8,10-13,19-21,27,32H,2-3,9,14-15H2,1H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20-,21-/m0/s1

Standard InChI Key:  ZCUQKPJRYLTRAE-ACRUOGEOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.58

Molecular Weight (Monoisotopic): 458.1875

AlogP: 2.72

#Rotatable Bonds: 12

Polar Surface Area: 115.73

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 3.92

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: 0.17

References

1. Coric P, Turcaud S, Meudal H, Roques BP, Fournie-Zaluski MC..  (1996)  Optimal recognition of neutral endopeptidase and angiotensin-converting enzyme active sites by mercaptoacyldipeptides as a means to design potent dual inhibitors.,  39  (6): [PMID:8632427] [10.1021/jm950590p]

Source

Source(1):

• Scientific Literature