ID: ALA8095

Max Phase: Preclinical

Molecular Formula: C21H17N3O3

Molecular Weight: 359.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc1

Standard InChI:  InChI=1S/C21H17N3O3/c1-27-15-9-7-14(8-10-15)23-19-12-17-16(20(25)24-21(17)26)11-18(19)22-13-5-3-2-4-6-13/h2-12,22-23H,1H3,(H,24,25,26)

Standard InChI Key:  LESFPZSUPOHBIP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 359.39

Molecular Weight (Monoisotopic): 359.1270

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.49

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