N-(4-bromophenyl)-2-(4-{[(4-bromophenyl)amino]carbonyl}phenyl)-1,3-dioxo-5-isoindolinecarboxamide

ID: ALA2447931

Chembl Id: CHEMBL2447931

PubChem CID: 2832487

Max Phase: Preclinical

Molecular Formula: C28H17Br2N3O4

Molecular Weight: 619.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C28H17Br2N3O4/c29-18-4-8-20(9-5-18)31-25(34)16-1-12-22(13-2-16)33-27(36)23-14-3-17(15-24(23)28(33)37)26(35)32-21-10-6-19(30)7-11-21/h1-15H,(H,31,34)(H,32,35)

Standard InChI Key:  MVLYPCUYRHIJSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2447931

   N-(4-bromophenyl)-2-{4-[(4-bromophenyl)carbamoyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

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: 619.27

Molecular Weight (Monoisotopic): 616.9586

AlogP: 6.52

#Rotatable Bonds: 5

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.99

CX Basic pKa:

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.08

References

1. Unpublished dataset, 

Source

Source(1):

• Gene Expression Atlas Compounds