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

ID: ALA4546866

Chembl Id: CHEMBL4546866

PubChem CID: 155552241

Max Phase: Preclinical

Molecular Formula: C18H21N5O2S

Molecular Weight: 371.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H21N5O2S/c1-5-16-17(26-22-20-16)11-24-19-10-15-13(3)21-23(4)18(15)25-14-8-6-12(2)7-9-14/h6-10H,5,11H2,1-4H3/b19-10+

Standard InChI Key:  KXXPQBBZMYKXPW-VXLYETTFSA-N

Alternative Forms

1. Parent:

   

   ALA4546866

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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: 371.47

Molecular Weight (Monoisotopic): 371.1416

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 74.42

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: 2.57

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -1.70

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