ID: ALA4101003

Max Phase: Preclinical

Molecular Formula: C16H16F3N3O3S

Molecular Weight: 387.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C=CC(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1

Standard InChI:  InChI=1S/C16H16F3N3O3S/c1-21-8-6-11(7-9-21)15-22(10-14(25-15)16(17,18)19)12-2-4-13(5-3-12)26(20,23)24/h2-11,15H,1H3,(H2,20,23,24)

Standard InChI Key:  UVTRMYKFOQILHR-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: 387.38

Molecular Weight (Monoisotopic): 387.0864

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 75.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 7.60

CX LogP: 1.94

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -0.48

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