3-(Dimethylamino)-8-phenyloctyl dimethylcarbamate

ID: ALA3616561

Chembl Id: CHEMBL3616561

PubChem CID: 122189551

Max Phase: Preclinical

Molecular Formula: C19H32N2O2

Molecular Weight: 320.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C

Standard InChI:  InChI=1S/C19H32N2O2/c1-20(2)18(15-16-23-19(22)21(3)4)14-10-6-9-13-17-11-7-5-8-12-17/h5,7-8,11-12,18H,6,9-10,13-16H2,1-4H3

Standard InChI Key:  NNEJPWXAQWMXIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616561

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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: 320.48

Molecular Weight (Monoisotopic): 320.2464

AlogP: 3.81

#Rotatable Bonds: 10

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 3.97

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -0.23

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