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

ID: ALA8223

Chembl Id: CHEMBL8223

PubChem CID: 10434923

Max Phase: Preclinical

Molecular Formula: C28H33N5O2

Molecular Weight: 471.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(Nc2cc3c(cc2Nc2ccc(N(CC)CC)cc2)C(=O)NC3=O)cc1

Standard InChI:  InChI=1S/C28H33N5O2/c1-5-32(6-2)21-13-9-19(10-14-21)29-25-17-23-24(28(35)31-27(23)34)18-26(25)30-20-11-15-22(16-12-20)33(7-3)8-4/h9-18,29-30H,5-8H2,1-4H3,(H,31,34,35)

Standard InChI Key:  ZIUKVZLABPRJTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA8223

   5,6-Bis-(4-diethylamino-phenylamino)-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: 471.61

Molecular Weight (Monoisotopic): 471.2634

AlogP: 5.75

#Rotatable Bonds: 10

Polar Surface Area: 76.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: 7.27

CX LogP: 5.06

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.63

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