ID: ALA1794014

Max Phase: Preclinical

Molecular Formula: C20H34N2O4S

Molecular Weight: 398.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21

Standard InChI:  InChI=1S/C20H34N2O4S/c1-5-12(4)16(21-18(23)17(27)11(2)3)19(24)22-14-9-7-6-8-13(14)10-15(22)20(25)26/h11-17,27H,5-10H2,1-4H3,(H,21,23)(H,25,26)/t12-,13?,14?,15?,16-,17-/m0/s1

Standard InChI Key:  DYLYXTDDXPNHHM-OZSYNXCXSA-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: 398.57

Molecular Weight (Monoisotopic): 398.2239

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: 3.28

CX LogD: 0.08

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.40

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