SID17407106

ID: ALA1714669

Chembl Id: CHEMBL1714669

PubChem CID: 6871590

Max Phase: Preclinical

Molecular Formula: C24H18ClN3O4

Molecular Weight: 447.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1

Standard InChI:  InChI=1S/C24H18ClN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30)/b26-14+

Standard InChI Key:  SCGRNQVEDWXYOS-VULFUBBASA-N

Alternative Forms

1. Parent:

   

   ALA1714669

   2-(4-{(E)-[2-(1-benzofuran-2-ylcarbonyl)hydrazinylidene]methyl}-2-chlorophenoxy)-N-phenylacetamide

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: 447.88

Molecular Weight (Monoisotopic): 447.0986

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 0.97

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays