5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde O-(2-chlorothiazol-5-yl)methyl oxime

ID: ALA2251215

Chembl Id: CHEMBL2251215

PubChem CID: 25157221

Max Phase: Preclinical

Molecular Formula: C18H16ClF3N4O2S

Molecular Weight: 444.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1C

Standard InChI:  InChI=1S/C18H16ClF3N4O2S/c1-10-4-5-12(6-11(10)2)28-16-14(15(18(20,21)22)25-26(16)3)8-24-27-9-13-7-23-17(19)29-13/h4-8H,9H2,1-3H3/b24-8+

Standard InChI Key:  UKZVSMGYGZAXLX-KTZMUZOWSA-N

Alternative Forms

1. Parent:

   

   ALA2251215

   (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine

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

Calculated Properties

Molecular Weight: 444.87

Molecular Weight (Monoisotopic): 444.0635

AlogP: 5.51

#Rotatable Bonds: 6

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.35

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.53

References

1. Dai H, Li YQ, Du D, Qin X, Zhang X, Yu HB, Fang JX..  (2008)  Synthesis and biological activities of novel pyrazole oxime derivatives containing a 2-chloro-5-thiazolyl moiety.,  56  (22): [PMID:18959421] [10.1021/jf802429x]

Source

Source(1):

• Scientific Literature