ID: ALA560685

Max Phase: Preclinical

Molecular Formula: C13H14F3NO3S

Molecular Weight: 321.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C13H14F3NO3S/c14-13(15,16)10(21)7-11(18)17-9(12(19)20)6-8-4-2-1-3-5-8/h1-5,9-10,21H,6-7H2,(H,17,18)(H,19,20)

Standard InChI Key:  AGHTYLMQJBOVQI-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: 321.32

Molecular Weight (Monoisotopic): 321.0646

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 2.39

CX LogD: -0.77

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -0.23

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