ID: ALA2376487

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1

Standard InChI:  InChI=1S/C14H15N3O2/c1-9-14(10-4-6-15-7-5-10)12-8-11(17(18)19)2-3-13(12)16-9/h2-4,8,15-16H,5-7H2,1H3

Standard InChI Key:  BHGFZMQEWPXOSG-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: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 70.96

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 2.21

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -0.70

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