ID: ALA414668

Max Phase: Preclinical

Molecular Formula: C19H18N2

Molecular Weight: 274.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1

Standard InChI:  InChI=1S/C19H18N2/c1-2-6-15(7-3-1)19-18(14-10-12-20-13-11-14)16-8-4-5-9-17(16)21-19/h1-10,20-21H,11-13H2

Standard InChI Key:  IAUMSVMHUGIVJE-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: 274.37

Molecular Weight (Monoisotopic): 274.1470

AlogP: 4.21

#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: 9.54

CX LogP: 3.63

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 0.16

References

1. Mattsson C, Sonesson C, Sandahl A, Greiner HE, Gassen M, Plaschke J, Leibrock J, Böttcher H..  (2005)  2-Alkyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indoles as novel 5-HT6 receptor agonists.,  15  (19): [PMID:16055331] [10.1016/j.bmcl.2005.06.067]

2. 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