5-(4-Trifluoromethoxyphenoxy)-1-methyl-3-methyl-1H-pyrazole-4-carbaldehyde-O-[(4-ethyl-1,2,3-thiadiazol-5-yl)-methyl]oxime

ID: ALA4473055

Chembl Id: CHEMBL4473055

PubChem CID: 155536092

Max Phase: Preclinical

Molecular Formula: C18H18F3N5O3S

Molecular Weight: 441.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C18H18F3N5O3S/c1-4-15-16(30-25-23-15)10-27-22-9-14-11(2)24-26(3)17(14)28-12-5-7-13(8-6-12)29-18(19,20)21/h5-9H,4,10H2,1-3H3/b22-9+

Standard InChI Key:  ILLZXGDJONVICV-LSFURLLWSA-N

Alternative Forms

1. Parent:

   

   ALA4473055

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.44

Molecular Weight (Monoisotopic): 441.1082

AlogP: 4.38

#Rotatable Bonds: 8

Polar Surface Area: 83.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.57

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.64

References

1. Dai H, Ge S, Li G, Chen J, Shi Y, Ye L, Ling Y..  (2016)  Synthesis and bioactivities of novel pyrazole oxime derivatives containing a 1,2,3-thiadiazole moiety.,  26  (18): [PMID:27503679] [10.1016/j.bmcl.2016.07.068]

Source

Source(1):

• Scientific Literature