ID: ALA540674

Max Phase: Preclinical

Molecular Formula: C13H14F3NO4S

Molecular Weight: 337.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(S)C(F)(F)F)NC(Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C13H14F3NO4S/c14-13(15,16)10(22)6-11(19)17-9(12(20)21)5-7-1-3-8(18)4-2-7/h1-4,9-10,18,22H,5-6H2,(H,17,19)(H,20,21)

Standard InChI Key:  WNSYCMPKITTXAY-UHFFFAOYSA-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: 337.32

Molecular Weight (Monoisotopic): 337.0596

AlogP: 1.75

#Rotatable Bonds: 6

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 2.09

CX LogD: -1.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: 0.04

References

1. Olimpieri F, Tambaro S, Fustero S, Lazzari P, Sanchez-Roselló M, Pani L, Volonterio A, Zanda M..  (2009)  Synthesis and enzymatic evaluation of novel partially fluorinated thiol dual ACE/NEP inhibitors.,  19  (16): [PMID:19596577] [10.1016/j.bmcl.2009.06.064]

Source

Source(1):

• Scientific Literature