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

ID: ALA4538952

Chembl Id: CHEMBL4538952

PubChem CID: 155549527

Max Phase: Preclinical

Molecular Formula: C11H14ClN5OS

Molecular Weight: 299.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Cl

Standard InChI:  InChI=1S/C11H14ClN5OS/c1-4-9-10(19-16-14-9)6-18-13-5-8-7(2)15-17(3)11(8)12/h5H,4,6H2,1-3H3/b13-5+

Standard InChI Key:  OQZHRRWDMQEEDI-WLRTZDKTSA-N

Alternative Forms

1. Parent:

   

   ALA4538952

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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: 299.79

Molecular Weight (Monoisotopic): 299.0608

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 65.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.23

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -2.29

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