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

ID: ALA4538796

Chembl Id: CHEMBL4538796

PubChem CID: 155549320

Max Phase: Preclinical

Molecular Formula: C17H19N5O2S

Molecular Weight: 357.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2c(/C=N/OCc3snnc3C)c(C)nn2C)c1

Standard InChI:  InChI=1S/C17H19N5O2S/c1-11-6-5-7-14(8-11)24-17-15(12(2)20-22(17)4)9-18-23-10-16-13(3)19-21-25-16/h5-9H,10H2,1-4H3/b18-9+

Standard InChI Key:  TTXPDTZWQIKUCR-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA4538796

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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: 357.44

Molecular Weight (Monoisotopic): 357.1259

AlogP: 3.54

#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: 2.57

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.81

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