ID: ALA2420525

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)cc(-c2cc(=O)c3cc(N4CCCC4)ccc3[nH]2)c1

Standard InChI:  InChI=1S/C20H20N2O3/c1-25-16-9-13(8-15(23)11-16)19-12-20(24)17-10-14(4-5-18(17)21-19)22-6-2-3-7-22/h4-5,8-12,23H,2-3,6-7H2,1H3,(H,21,24)

Standard InChI Key:  JXZMKFVREPXPRP-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 65.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.31

CX Basic pKa: 4.39

CX LogP: 3.30

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.18

References

1. Cheng YY, Liu CY, Tsai MT, Lin HY, Yang JS, Wu TS, Kuo SC, Huang LJ, Lee KH..  (2013)  Design, synthesis, and mechanism of action of 2-(3-hydroxy-5-methoxyphenyl)-6-pyrrolidinylquinolin-4-one as a potent anticancer lead.,  23  (18): [PMID:23916255] [10.1016/j.bmcl.2013.06.083]

Source

Source(1):

• Scientific Literature