ID: ALA266627

Max Phase: Preclinical

Molecular Formula: C32H39NO4S

Molecular Weight: 533.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1ccccc1)C(CSC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C32H39NO4S/c1-21(27-11-7-4-8-12-27)28(29(34)33-22(2)30(35)37-19-23-9-5-3-6-10-23)20-38-31(36)32-16-24-13-25(17-32)15-26(14-24)18-32/h3-12,21-22,24-26,28H,13-20H2,1-2H3,(H,33,34)/t21?,22-,24?,25?,26?,28?,32?/m0/s1

Standard InChI Key:  ZGMRMMPLAHWLLR-NPYAELLDSA-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: 533.73

Molecular Weight (Monoisotopic): 533.2600

AlogP: 6.13

#Rotatable Bonds: 10

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.13

References

1. Fournié-Zaluski MC, Coric P, Turcaud S, Rousselet N, Gonzalez W, Barbe B, Pham I, Jullian N, Michel JB, Roques BP..  (1994)  New dual inhibitors of neutral endopeptidase and angiotensin-converting enzyme: rational design, bioavailability, and pharmacological responses in experimental hypertension.,  37  (8): [PMID:8164250] [10.1021/jm00034a005]

Source

Source(1):

• Scientific Literature