ID: ALA3272745

Max Phase: Preclinical

Molecular Formula: C14H10F3NO3S

Molecular Weight: 329.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc([S+]([O-])Cc2cccc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C14H10F3NO3S/c15-14(16,17)10-3-1-2-9(6-10)8-22(21)11-4-5-12(13(19)20)18-7-11/h1-7H,8H2,(H,19,20)

Standard InChI Key:  CIOGQSQETRHQJN-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: 329.30

Molecular Weight (Monoisotopic): 329.0333

AlogP: 3.11

#Rotatable Bonds: 4

Polar Surface Area: 73.25

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.78

CX Basic pKa: 4.13

CX LogP: 2.29

CX LogD: -1.05

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.81

References

1. Finch N, Campbell TR, Gemenden CW, Antonaccio MJ, Povalski HJ..  (1978)  Synthesis and antihypertensive activity of 5-thio-2-pyridinecarboxylic acid derivatives.,  21  (12): [PMID:102795] [10.1021/jm00210a018]

Source

Source(1):

• Scientific Literature