SID24824594

ID: ALA3145161

Chembl Id: CHEMBL3145161

Cas Number: 338418-81-8

PubChem CID: 1475762

Max Phase: Preclinical

Molecular Formula: C11H7ClN4O2

Molecular Weight: 262.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C11H7ClN4O2/c12-6-1-3-7(4-2-6)16-9(17)5-8-10(15-16)11(18)14-13-8/h1-5,13H,(H,14,18)

Standard InChI Key:  BVWNEDJLGPEOJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3145161

   5-(4-chlorophenyl)-3-hydroxy-1,5-dihydro-6H-pyrazolo[4,3-c]pyridazin-6-one

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: 262.66

Molecular Weight (Monoisotopic): 262.0258

AlogP: 1.06

#Rotatable Bonds: 1

Polar Surface Area: 83.54

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.05

CX Basic pKa: ┄

CX LogP: 1.01

CX LogD: -0.18

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays