ID: ALA4071383

Max Phase: Preclinical

Molecular Formula: C15H16F3N5O2S

Molecular Weight: 387.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1

Standard InChI:  InChI=1S/C15H16F3N5O2S/c1-21-6-8-22(9-7-21)14-20-13(15(16,17)18)10-23(14)11-2-4-12(5-3-11)26(19,24)25/h2-10,14,20H,1H3,(H2,19,24,25)

Standard InChI Key:  AQFGHGLWLXRTDU-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: 387.39

Molecular Weight (Monoisotopic): 387.0977

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 81.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa: 5.82

CX LogP: 1.62

CX LogD: 1.61

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -0.77

References

1. Zhou S, Yang S, Huang G..  (2017)  Design, synthesis and bioactivities of Celecoxib analogues or derivatives.,  25  (17): [PMID:28757100] [10.1016/j.bmc.2017.07.038]

Source

Source(1):

• Scientific Literature