SID17504914

ID: ALA1342081

Chembl Id: CHEMBL1342081

PubChem CID: 1098382

Max Phase: Preclinical

Molecular Formula: C23H18N4O4

Molecular Weight: 414.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1

Standard InChI:  InChI=1S/C23H18N4O4/c28-19-13-7-5-11-17(19)22(30)26-25-21-16-10-4-6-12-18(16)27(23(21)31)14-20(29)24-15-8-2-1-3-9-15/h1-13,28,31H,14H2,(H,24,29)

Standard InChI Key:  BVZSPCSHPWPXPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1342081

   N-[(Z)-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]amino]-2-hydroxybenzamide

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: 414.42

Molecular Weight (Monoisotopic): 414.1328

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 116.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.59

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.14

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays