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

ID: ALA4752931

Chembl Id: CHEMBL4752931

PubChem CID: 162653243

Max Phase: Preclinical

Molecular Formula: C25H25BrN2O

Molecular Weight: 449.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CC2CCC(C1)N2Cc1cccc(Br)c1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C25H25BrN2O/c26-21-7-3-4-17(12-21)16-28-23-10-11-24(28)15-22(14-23)27-25(29)20-9-8-18-5-1-2-6-19(18)13-20/h1-9,12-13,22-24H,10-11,14-16H2,(H,27,29)

Standard InChI Key:  CVNMEGDKYDEZEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752931

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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: 449.39

Molecular Weight (Monoisotopic): 448.1150

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 5.08

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.11

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