SID14742592

ID: ALA3213419

Chembl Id: CHEMBL3213419

PubChem CID: 5421124

Max Phase: Preclinical

Molecular Formula: C13H14N4OS

Molecular Weight: 274.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1

Standard InChI:  InChI=1S/C13H14N4OS/c1-8(12-3-2-6-19-12)14-17-13(18)11-7-10(15-16-11)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,15,16)(H,17,18)/b14-8-

Standard InChI Key:  FVWWCDFTUVZMAB-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA3213419

   5-Cyclopropyl-2H-pyrazole-3-carboxylic acid [1-thiophen-2-yl-eth-(Z)-ylidene]-hydrazide

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: 274.35

Molecular Weight (Monoisotopic): 274.0888

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: 1.00

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -2.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays