N,N-dimethyl-1-((1-methyl-1H-imidazol-2-yl)oxy)-7-phenylheptan-3-amine

ID: ALA3616572

Chembl Id: CHEMBL3616572

PubChem CID: 122189563

Max Phase: Preclinical

Molecular Formula: C19H29N3O

Molecular Weight: 315.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(CCCCc1ccccc1)CCOc1nccn1C

Standard InChI:  InChI=1S/C19H29N3O/c1-21(2)18(13-16-23-19-20-14-15-22(19)3)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,14-15,18H,7-8,11-13,16H2,1-3H3

Standard InChI Key:  XKDTURNZGVJVOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616572

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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: 315.46

Molecular Weight (Monoisotopic): 315.2311

AlogP: 3.53

#Rotatable Bonds: 10

Polar Surface Area: 30.29

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 4.09

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.64

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