3-(Dimethylamino)-7-phenylheptyl methylcarbamate

ID: ALA3616569

Chembl Id: CHEMBL3616569

PubChem CID: 122189560

Max Phase: Preclinical

Molecular Formula: C17H28N2O2

Molecular Weight: 292.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)OCCC(CCCCc1ccccc1)N(C)C

Standard InChI:  InChI=1S/C17H28N2O2/c1-18-17(20)21-14-13-16(19(2)3)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,18,20)

Standard InChI Key:  ACNLECJOXSDIBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616569

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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: 292.42

Molecular Weight (Monoisotopic): 292.2151

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 3.30

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -0.22

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