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

ID: ALA4561298

Chembl Id: CHEMBL4561298

PubChem CID: 155543359

Max Phase: Preclinical

Molecular Formula: C18H20ClN5O2S

Molecular Weight: 405.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H20ClN5O2S/c1-4-5-16-17(27-23-21-16)11-25-20-10-15-12(2)22-24(3)18(15)26-14-8-6-13(19)7-9-14/h6-10H,4-5,11H2,1-3H3/b20-10+

Standard InChI Key:  XEXZXZPRLOTDOT-KEBDBYFISA-N

Alternative Forms

1. Parent:

   

   ALA4561298

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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: 405.91

Molecular Weight (Monoisotopic): 405.1026

AlogP: 4.53

#Rotatable Bonds: 8

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: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.72

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