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

ID: ALA4583663

Chembl Id: CHEMBL4583663

PubChem CID: 155562068

Max Phase: Preclinical

Molecular Formula: C16H15F2N5O2S

Molecular Weight: 379.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C16H15F2N5O2S/c1-9-14(7-19-24-8-15-10(2)20-22-26-15)16(23(3)21-9)25-13-5-11(17)4-12(18)6-13/h4-7H,8H2,1-3H3/b19-7+

Standard InChI Key:  SSPBMJZPXRRACD-FBCYGCLPSA-N

Alternative Forms

1. Parent:

   

   ALA4583663

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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: 379.39

Molecular Weight (Monoisotopic): 379.0915

AlogP: 3.51

#Rotatable Bonds: 6

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: 2.56

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.78

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