5,6-Bis-(4-methoxy-phenylamino)-isoindole-1,3-dione

ID: ALA7352

Chembl Id: CHEMBL7352

PubChem CID: 10318148

Max Phase: Preclinical

Molecular Formula: C22H19N3O4

Molecular Weight: 389.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1

Standard InChI:  InChI=1S/C22H19N3O4/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14/h3-12,23-24H,1-2H3,(H,25,26,27)

Standard InChI Key:  SNNZHOLVTLIFSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA7352

   4,5-Bis-(4-methoxyanilino)phthalimide

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: 389.41

Molecular Weight (Monoisotopic): 389.1376

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 88.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.36

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