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

ID: ALA4764971

Chembl Id: CHEMBL4764971

PubChem CID: 162661136

Max Phase: Preclinical

Molecular Formula: C26H28N2O

Molecular Weight: 384.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1

Standard InChI:  InChI=1S/C26H28N2O/c1-18-5-4-6-19(13-18)17-28-24-11-12-25(28)16-23(15-24)27-26(29)22-10-9-20-7-2-3-8-21(20)14-22/h2-10,13-14,23-25H,11-12,15-17H2,1H3,(H,27,29)

Standard InChI Key:  VNSXPWKNFNCOAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764971

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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: 384.52

Molecular Weight (Monoisotopic): 384.2202

AlogP: 5.07

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 4.83

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.07

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