5,6-Bis-(biphenyl-4-ylamino)-isoindole-1,3-dione

ID: ALA7929

Chembl Id: CHEMBL7929

PubChem CID: 10345125

Max Phase: Preclinical

Molecular Formula: C32H23N3O2

Molecular Weight: 481.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)c2cc(Nc3ccc(-c4ccccc4)cc3)c(Nc3ccc(-c4ccccc4)cc3)cc21

Standard InChI:  InChI=1S/C32H23N3O2/c36-31-27-19-29(33-25-15-11-23(12-16-25)21-7-3-1-4-8-21)30(20-28(27)32(37)35-31)34-26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20,33-34H,(H,35,36,37)

Standard InChI Key:  AVGVNDBIYKJMCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA7929

   5,6-Bis-(biphenyl-4-ylamino)-isoindole-1,3-dione

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: 481.56

Molecular Weight (Monoisotopic): 481.1790

AlogP: 7.39

#Rotatable Bonds: 6

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.85

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.33

References

1. Trinks U, Buchdunger E, Furet P, Kump W, Mett H, Meyer T, Müller M, Regenass U, Rihs G, Lydon N..  (1994)  Dianilinophthalimides: potent and selective, ATP-competitive inhibitors of the EGF-receptor protein tyrosine kinase.,  37  (7): [PMID:8151612] [10.1021/jm00033a019]

Source

Source(1):

• Scientific Literature