4,5-Bis-phenylamino-phthalic acid dimethyl ester

ID: ALA8222

Chembl Id: CHEMBL8222

Cas Number: 130672-95-6

PubChem CID: 10407176

Max Phase: Preclinical

Molecular Formula: C22H20N2O4

Molecular Weight: 376.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(Nc2ccccc2)c(Nc2ccccc2)cc1C(=O)OC

Standard InChI:  InChI=1S/C22H20N2O4/c1-27-21(25)17-13-19(23-15-9-5-3-6-10-15)20(14-18(17)22(26)28-2)24-16-11-7-4-8-12-16/h3-14,23-24H,1-2H3

Standard InChI Key:  WJWUNGQMBUGZHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA8222

   Dimethyl 4,5-dianilinobenzene-1,2-dicarboxylate

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: 376.41

Molecular Weight (Monoisotopic): 376.1423

AlogP: 4.75

#Rotatable Bonds: 6

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

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