SID24783304

ID: ALA1492995

Chembl Id: CHEMBL1492995

PubChem CID: 1102906

Max Phase: Preclinical

Molecular Formula: C20H11NO6

Molecular Weight: 361.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1

Standard InChI:  InChI=1S/C20H11NO6/c22-17-14-3-1-2-12-13(20(26)27)8-9-15(16(12)14)18(23)21(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)(H,26,27)

Standard InChI Key:  OGCKXYFATMHUQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1492995

   2-(4-Carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

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: 361.31

Molecular Weight (Monoisotopic): 361.0586

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 111.98

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.16

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: -3.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays