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

ID: ALA4442987

Chembl Id: CHEMBL4442987

PubChem CID: 155516055

Max Phase: Preclinical

Molecular Formula: C10H12ClN5OS

Molecular Weight: 285.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Cl

Standard InChI:  InChI=1S/C10H12ClN5OS/c1-6-8(10(11)16(3)14-6)4-12-17-5-9-7(2)13-15-18-9/h4H,5H2,1-3H3/b12-4+

Standard InChI Key:  XUDGGCPYMCUAIV-UUILKARUSA-N

Alternative Forms

1. Parent:

   

   ALA4442987

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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: 285.76

Molecular Weight (Monoisotopic): 285.0451

AlogP: 2.09

#Rotatable Bonds: 4

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: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -2.28

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