ID: ALA2413429

Max Phase: Preclinical

Molecular Formula: C17H11BrF3N3S

Molecular Weight: 426.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C17H11BrF3N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)

Standard InChI Key:  WDNPSNKOLYFIGV-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: 426.26

Molecular Weight (Monoisotopic): 424.9809

AlogP: 4.95

#Rotatable Bonds: 3

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.41

References

1. Chandna N, Kumar S, Kaushik P, Kaushik D, Roy SK, Gupta GK, Jachak SM, Kapoor JK, Sharma PK..  (2013)  Synthesis of novel celecoxib analogues by bioisosteric replacement of sulfonamide as potent anti-inflammatory agents and cyclooxygenase inhibitors.,  21  (15): [PMID:23769654] [10.1016/j.bmc.2013.05.029]

Source

Source(1):

• Scientific Literature