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

ID: ALA2251280

Chembl Id: CHEMBL2251280

PubChem CID: 25156927

Max Phase: Preclinical

Molecular Formula: C17H14ClF3N4O3S

Molecular Weight: 446.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1

Standard InChI:  InChI=1S/C17H14ClF3N4O3S/c1-25-15(28-11-5-3-10(26-2)4-6-11)13(14(24-25)17(19,20)21)8-23-27-9-12-7-22-16(18)29-12/h3-8H,9H2,1-2H3/b23-8+

Standard InChI Key:  UCGNGTYEADAFMI-LIMNOBDPSA-N

Alternative Forms

1. Parent:

   

   ALA2251280

   (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-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: 446.84

Molecular Weight (Monoisotopic): 446.0427

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 70.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.35

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.33

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