N-[8-(3-Methoxybenzyl)(8-azabicyclo[3.2.1]oct-3beta-yl)]-2-naphthamide

ID: ALA4746049

Chembl Id: CHEMBL4746049

PubChem CID: 162647871

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1

Standard InChI:  InChI=1S/C26H28N2O2/c1-30-25-8-4-5-18(13-25)17-28-23-11-12-24(28)16-22(15-23)27-26(29)21-10-9-19-6-2-3-7-20(19)14-21/h2-10,13-14,22-24H,11-12,15-17H2,1H3,(H,27,29)

Standard InChI Key:  VUVINUKZJWGVMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746049

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 4.77

#Rotatable Bonds: 5

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: 8.70

CX LogP: 4.16

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.96

References

1. Stefanowicz J,Słowiński T,Wróbel MZ,Herold F,Gomółka AE,Wesołowska A,Jastrzębska-Więsek M,Partyka A,Andres-Mach M,Czuczwar SJ,Łuszczki JJ,Zagaja M,Siwek A,Nowak G,Żołnierek M,Bączek T,Ulenberg S,Belka M,Turło J.  (2016)  Synthesis and biological investigation of new equatorial (β) stereoisomers of 3-aminotropane arylamides with atypical antipsychotic profile.,  24  (18.0): [PMID:27377863] [10.1016/j.bmc.2016.06.038]

Source

Source(1):

• Scientific Literature