1,4-Diphenyl-1,2,3,4-tetrahydro-pyrrolo[3,4-g]quinoxaline-6,8-dione

ID: ALA266255

Chembl Id: CHEMBL266255

Cas Number: 145915-59-9

PubChem CID: 10450849

Max Phase: Preclinical

Molecular Formula: C22H17N3O2

Molecular Weight: 355.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)c2cc3c(cc21)N(c1ccccc1)CCN3c1ccccc1

Standard InChI:  InChI=1S/C22H17N3O2/c26-21-17-13-19-20(14-18(17)22(27)23-21)25(16-9-5-2-6-10-16)12-11-24(19)15-7-3-1-4-8-15/h1-10,13-14H,11-12H2,(H,23,26,27)

Standard InChI Key:  DNRPTTQOSZQOGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA266255

   1,4-Diphenyl-1,2,3,4-tetrahydro-pyrrolo[3,4-g]quinoxaline-6,8-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: 355.40

Molecular Weight (Monoisotopic): 355.1321

AlogP: 3.86

#Rotatable Bonds: 2

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: 8.71

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.55

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