ID: ALA20067

Max Phase: Preclinical

Molecular Formula: C23H28N2O5S

Molecular Weight: 444.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H28N2O5S/c1-14(2)20(25-21(27)19(31)13-15-6-4-3-5-7-15)22(28)24-18(23(29)30)12-16-8-10-17(26)11-9-16/h3-11,14,18-20,26,31H,12-13H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19-,20-/m0/s1

Standard InChI Key:  XHCLWVXXCNVQTL-UFYCRDLUSA-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: 444.55

Molecular Weight (Monoisotopic): 444.1719

AlogP: 2.19

#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: 3.78

CX Basic pKa:

CX LogP: 3.40

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: 0.10

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