ID: ALA1794011

Max Phase: Preclinical

Molecular Formula: C25H32N2O5S

Molecular Weight: 472.61

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)c1ccccc1

Standard InChI:  InChI=1S/C25H32N2O5S/c1-4-15(2)22(33)24(30)27-21(16(3)18-8-6-5-7-9-18)23(29)26-20(25(31)32)14-17-10-12-19(28)13-11-17/h5-13,15-16,20-22,28,33H,4,14H2,1-3H3,(H,26,29)(H,27,30)(H,31,32)/t15-,16?,20+,21+,22+/m1/s1

Standard InChI Key:  NRYHNFJZVXIWQC-UKIQKLBQSA-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: 472.61

Molecular Weight (Monoisotopic): 472.2032

AlogP: 3.14

#Rotatable Bonds: 11

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: 3.70

CX Basic pKa:

CX LogP: 4.21

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 0.19

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