ID: ALA2057673

Max Phase: Preclinical

Molecular Formula: C24H26ClNO

Molecular Weight: 379.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NCCC(c1ccccc1)c1ccccc1)c1ccc(O[11CH3])c(Cl)c1

Standard InChI:  InChI=1S/C24H26ClNO/c1-18(21-13-14-24(27-2)23(25)17-21)26-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17-18,22,26H,15-16H2,1-2H3/i2-1

Standard InChI Key:  LXNNBKYUBAEHCI-JVVVGQRLSA-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: 379.93

Molecular Weight (Monoisotopic): 379.1703

AlogP: 6.22

#Rotatable Bonds: 8

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 6.27

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.66

References

1. Moran MD, Wilson AA, Elmore CS, Parkes J, Ng A, Sadovski O, Graff A, Daskalakis ZJ, Houle S, Chapdelaine MJ, Vasdev N..  (2012)  Development of new carbon-11 labelled radiotracers for imaging GABAA- and GABAB-benzodiazepine receptors.,  20  (14): [PMID:22717238] [10.1016/j.bmc.2012.05.046]

Source

Source(1):

• Scientific Literature