5,6-Bis-(methyl-phenyl-amino)-isoindole-1,3-dione

ID: ALA267941

Chembl Id: CHEMBL267941

PubChem CID: 10360971

Max Phase: Preclinical

Molecular Formula: C22H19N3O2

Molecular Weight: 357.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1ccccc1)c1cc2c(cc1N(C)c1ccccc1)C(=O)NC2=O

Standard InChI:  InChI=1S/C22H19N3O2/c1-24(15-9-5-3-6-10-15)19-13-17-18(22(27)23-21(17)26)14-20(19)25(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,23,26,27)

Standard InChI Key:  PNXRSOJTSRJLPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA267941

   4,5-Bis(N-methyl-N-phenylamino)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: 357.41

Molecular Weight (Monoisotopic): 357.1477

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.41

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