ID: ALA4063353

Max Phase: Preclinical

Molecular Formula: C15H15Cl3N4O3S

Molecular Weight: 437.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C=CN(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1

Standard InChI:  InChI=1S/C15H15Cl3N4O3S/c1-20-6-8-21(9-7-20)14-22(10-13(25-14)15(16,17)18)11-2-4-12(5-3-11)26(19,23)24/h2-10,14H,1H3,(H2,19,23,24)

Standard InChI Key:  IJHBYPXTQCLIIK-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: 437.74

Molecular Weight (Monoisotopic): 435.9930

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 79.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.73

CX Basic pKa: 5.63

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.51

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