ID: ALA2036414

Max Phase: Preclinical

Molecular Formula: C19H20N4

Molecular Weight: 304.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]N1CC2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)CC21

Standard InChI:  InChI=1S/C19H20N4/c1-22-10-15-11-23(12-19(15)22)16-3-5-18(21-9-16)13-2-4-17-14(8-13)6-7-20-17/h2-9,15,19-20H,10-12H2,1H3/i1-1

Standard InChI Key:  SWNSJLBQDHUEJV-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: 304.40

Molecular Weight (Monoisotopic): 304.1688

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 35.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.90

CX LogP: 2.78

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.59

References

1. Gao Y, Ravert HT, Valentine H, Scheffel U, Finley P, Wong DF, Dannals RF, Horti AG..  (2012)  5-(5-(6-[(11)C]methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)pyridin-2-yl)-1H-indole as a potential PET radioligand for imaging cerebral α7-nAChR in mice.,  20  (12): [PMID:22608919] [10.1016/j.bmc.2012.04.056]

Source

Source(1):

• Scientific Literature