ID: ALA11494

Max Phase: Preclinical

Molecular Formula: C31H31F2NO6S

Molecular Weight: 583.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1ccc(C[C@H](NC(=O)C(CSC(C)=O)C(C)c2ccc(F)c(F)c2)C(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H31F2NO6S/c1-19(24-11-14-27(32)28(33)16-24)26(18-41-21(3)36)30(37)34-29(31(38)39-17-23-7-5-4-6-8-23)15-22-9-12-25(13-10-22)40-20(2)35/h4-14,16,19,26,29H,15,17-18H2,1-3H3,(H,34,37)/t19?,26?,29-/m0/s1

Standard InChI Key:  BXQSCPRUUHHWOM-OYTYDDANSA-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: 583.65

Molecular Weight (Monoisotopic): 583.1840

AlogP: 5.36

#Rotatable Bonds: 12

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.85

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.34

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