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

ID: ALA4538034

Chembl Id: CHEMBL4538034

PubChem CID: 155549074

Max Phase: Preclinical

Molecular Formula: C17H16F3N5O3S

Molecular Weight: 427.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C17H16F3N5O3S/c1-10-14(8-21-26-9-15-11(2)22-24-29-15)16(25(3)23-10)27-12-4-6-13(7-5-12)28-17(18,19)20/h4-8H,9H2,1-3H3/b21-8+

Standard InChI Key:  GLDLUGVHUDLNTR-ODCIPOBUSA-N

Alternative Forms

1. Parent:

   

   ALA4538034

   ---

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: 427.41

Molecular Weight (Monoisotopic): 427.0926

AlogP: 4.13

#Rotatable Bonds: 7

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: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.61

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