ID: ALA7775

Max Phase: Preclinical

Molecular Formula: C21H17N3O2

Molecular Weight: 343.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O

Standard InChI:  InChI=1S/C21H17N3O2/c1-24(15-10-6-3-7-11-15)19-13-17-16(20(25)23-21(17)26)12-18(19)22-14-8-4-2-5-9-14/h2-13,22H,1H3,(H,23,25,26)

Standard InChI Key:  FWGDADVNSIYRAD-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: 343.39

Molecular Weight (Monoisotopic): 343.1321

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.74

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