ID: ALA3104226

Max Phase: Preclinical

Molecular Formula: C24H22ClNO2

Molecular Weight: 391.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(C)c3cc(OC)ccc3n2Cc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C24H22ClNO2/c1-16-22-14-21(28-3)12-13-23(22)26(15-17-4-8-19(25)9-5-17)24(16)18-6-10-20(27-2)11-7-18/h4-14H,15H2,1-3H3

Standard InChI Key:  UNVXMLGVKOENMF-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: 391.90

Molecular Weight (Monoisotopic): 391.1339

AlogP: 6.34

#Rotatable Bonds: 5

Polar Surface Area: 23.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.83

References

1. Kaczor AA, Karczmarzyk Z, Fruziński A, Pihlaja K, Sinkkonen J, Wiinämaki K, Kronbach C, Unverferth K, Poso A, Matosiuk D..  (2014)  Structural studies, homology modeling and molecular docking of novel non-competitive antagonists of GluK1/GluK2 receptors.,  22  (2): [PMID:24368028] [10.1016/j.bmc.2013.12.013]

Source

Source(1):

• Scientific Literature