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

ID: ALA4474750

Chembl Id: CHEMBL4474750

PubChem CID: 155537149

Max Phase: Preclinical

Molecular Formula: C12H16ClN5OS

Molecular Weight: 313.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Cl

Standard InChI:  InChI=1S/C12H16ClN5OS/c1-4-5-10-11(20-17-15-10)7-19-14-6-9-8(2)16-18(3)12(9)13/h6H,4-5,7H2,1-3H3/b14-6+

Standard InChI Key:  AWCVIGOOWLEUQL-MKMNVTDBSA-N

Alternative Forms

1. Parent:

   

   ALA4474750

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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: 313.81

Molecular Weight (Monoisotopic): 313.0764

AlogP: 2.74

#Rotatable Bonds: 6

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: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -2.14

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