SID26729665

ID: ALA1995041

Chembl Id: CHEMBL1995041

PubChem CID: 9583975

Max Phase: Preclinical

Molecular Formula: C25H17ClN4O3

Molecular Weight: 456.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12

Standard InChI:  InChI=1S/C25H17ClN4O3/c26-18-10-5-4-9-16(18)14-28-30-24(31)23-22(27)21-17(20-11-6-12-32-20)13-19(29-25(21)33-23)15-7-2-1-3-8-15/h1-14H,27H2,(H,30,31)/b28-14+

Standard InChI Key:  NXUPGAVREIZGQQ-CCVNUDIWSA-N

Alternative Forms

1. Parent:

   

   ALA1995041

   3-amino-N'-[(2-chlorophenyl)methylene]-4-(2-furyl)-6-phenylfuro[2,3-b]pyridine-2-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: 456.89

Molecular Weight (Monoisotopic): 456.0989

AlogP: 5.75

#Rotatable Bonds: 5

Polar Surface Area: 106.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.63

CX Basic pKa: 0.89

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays