ID: ALA2376491

Max Phase: Preclinical

Molecular Formula: C20H20N2

Molecular Weight: 288.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1

Standard InChI:  InChI=1S/C20H20N2/c1-14-20(16-9-11-21-12-10-16)18-13-17(7-8-19(18)22-14)15-5-3-2-4-6-15/h2-9,13,21-22H,10-12H2,1H3

Standard InChI Key:  CWYJMCYDDSRPBB-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: 288.39

Molecular Weight (Monoisotopic): 288.1626

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 27.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.57

CX LogP: 3.91

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.14

References

1. Mattsson C, Svensson P, Boettcher H, Sonesson C..  (2013)  Structure-activity relationship of 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole analogues as 5-HT(6) receptor agonists.,  63  [PMID:23542166] [10.1016/j.ejmech.2013.03.006]

Source

Source(1):

• Scientific Literature