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

ID: ALA2251284

Chembl Id: CHEMBL2251284

PubChem CID: 25156930

Max Phase: Preclinical

Molecular Formula: C16H12ClF3N4OS2

Molecular Weight: 432.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Sc1ccccc1

Standard InChI:  InChI=1S/C16H12ClF3N4OS2/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+

Standard InChI Key:  WMCSRKXUQXGXMI-GZIVZEMBSA-N

Alternative Forms

1. Parent:

   

   ALA2251284

   (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenylsulfanyl-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: 432.88

Molecular Weight (Monoisotopic): 432.0093

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 52.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.33

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.60

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