ID: ALA3351079

Max Phase: Preclinical

Molecular Formula: C27H34N2O4S

Molecular Weight: 482.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1

Standard InChI:  InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22-,23-/m0/s1

Standard InChI Key:  OGXZPPQKOPSYNJ-TZYHBYERSA-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: 482.65

Molecular Weight (Monoisotopic): 482.2239

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 5.15

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.21

References

1. Fink CA, Moskal M, Firooznia F, Hoyer D, Symonsbergen D, Wei D, Qiao Y, Savage P, Beil ME, Trapani AJ, Jeng AY..  (2000)  Design and synthesis of potent thiol-based inhibitors of endothelin converting enzyme-1.,  10  (17): [PMID:10987444] [10.1016/s0960-894x(00)00403-0]

Source

Source(1):

• Scientific Literature