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

ID: ALA2251283

Chembl Id: CHEMBL2251283

PubChem CID: 25157222

Max Phase: Preclinical

Molecular Formula: C16H10Cl3F3N4O2S

Molecular Weight: 485.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H10Cl3F3N4O2S/c1-26-14(28-12-3-2-8(17)4-11(12)18)10(13(25-26)16(20,21)22)6-24-27-7-9-5-23-15(19)29-9/h2-6H,7H2,1H3/b24-6+

Standard InChI Key:  PJSXKTMALJONPC-GFXGDVFHSA-N

Alternative Forms

1. Parent:

   

   ALA2251283

   (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(2,4-dichlorophenoxy)-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: 485.70

Molecular Weight (Monoisotopic): 483.9542

AlogP: 6.20

#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: 0.34

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -1.58

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