ID: ALA7914

Max Phase: Preclinical

Molecular Formula: C22H19N3O2

Molecular Weight: 357.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1

Standard InChI:  InChI=1S/C22H19N3O2/c1-13-3-7-15(8-4-13)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26,27)

Standard InChI Key:  KSZXNFIEZNOXCC-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: 357.41

Molecular Weight (Monoisotopic): 357.1477

AlogP: 4.67

#Rotatable Bonds: 4

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.48

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