1-Cinnamyl-4-(pyridin-3-yl)-1,4-diazepane

ID: ALA3616574

Chembl Id: CHEMBL3616574

PubChem CID: 122189565

Max Phase: Preclinical

Molecular Formula: C18H21N3

Molecular Weight: 279.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1

Standard InChI:  InChI=1S/C18H21N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-10,13,16H,5,11-12,14-15H2/b13-9+

Standard InChI Key:  FNGPCWYJKWVJJO-UKTHLTGXSA-N

Alternative Forms

1. Parent:

   

   ALA3616574

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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

Calculated Properties

Molecular Weight: 279.39

Molecular Weight (Monoisotopic): 279.1735

AlogP: 3.26

#Rotatable Bonds: 3

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: 2.88

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.18

References

1. Bach TB, Jensen AA, Petersen JG, Sørensen TE, Della Volpe S, Liu J, Blaazer AR, van Muijlwijk-Koezen JE, Balle T, Frølund B..  (2015)  Exploration of the molecular architecture of the orthosteric binding site in the α4β2 nicotinic acetylcholine receptor with analogs of 3-(dimethylamino)butyl dimethylcarbamate (DMABC) and 1-(pyridin-3-yl)-1,4-diazepane.,  102  [PMID:26301559] [10.1016/j.ejmech.2015.07.024]

Source

Source(1):

• Scientific Literature