SID17509893

ID: ALA1513325

Chembl Id: CHEMBL1513325

PubChem CID: 6869533

Max Phase: Preclinical

Molecular Formula: C21H20N6OS

Molecular Weight: 404.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)s1

Standard InChI:  InChI=1S/C21H20N6OS/c1-13-9-10-20(29-13)18-11-19(24-23-18)21(28)25-22-12-17-14(2)26-27(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)(H,25,28)/b22-12+

Standard InChI Key:  HVDQUMCITXTNSA-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA1513325

   N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-YL)methylidene]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carbohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.50

Molecular Weight (Monoisotopic): 404.1419

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 87.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 2.55

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays