ID: ALA1794012

Max Phase: Preclinical

Molecular Formula: C20H30N2O5S

Molecular Weight: 410.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H30N2O5S/c1-5-12(4)17(28)19(25)22-16(11(2)3)18(24)21-15(20(26)27)10-13-6-8-14(23)9-7-13/h6-9,11-12,15-17,23,28H,5,10H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t12-,15-,16-,17-/m0/s1

Standard InChI Key:  UOXNFAVZGOZSKT-STECZYCISA-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: 410.54

Molecular Weight (Monoisotopic): 410.1875

AlogP: 1.99

#Rotatable Bonds: 10

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: 3.68

CX Basic pKa:

CX LogP: 3.07

CX LogD: -0.25

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 0.23

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