ID: ALA2057672

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1ncccc1-c1cccc2c(N)c3c(nc12)CN(C1CCC1)C3=O

Standard InChI:  InChI=1S/C21H20N4O2/c1-27-20-14(9-4-10-23-20)13-7-3-8-15-18(22)17-16(24-19(13)15)11-25(21(17)26)12-5-2-6-12/h3-4,7-10,12H,2,5-6,11H2,1H3,(H2,22,24)/i1-1

Standard InChI Key:  NRBRKRZMKXLHTR-BJUDXGSMSA-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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 81.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.70

CX Basic pKa: 5.38

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.60

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