N-((1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-naphthamide

ID: ALA3349056

Chembl Id: CHEMBL3349056

PubChem CID: 54768933

Max Phase: Preclinical

Molecular Formula: C23H24N2O2

Molecular Weight: 360.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C23H24N2O2/c26-23(18-8-7-16-4-1-2-5-17(16)12-18)24-19-13-20-9-10-21(14-19)25(20)15-22-6-3-11-27-22/h1-8,11-12,19-21H,9-10,13-15H2,(H,24,26)/t19-,20-,21+

Standard InChI Key:  IILPLAOABJATAZ-MZADTFQBSA-N

Alternative Forms

1. Parent:

   

   ALA3349056

   N-[(1R,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide

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: 360.46

Molecular Weight (Monoisotopic): 360.1838

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 45.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 3.37

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.09

References

1. Słowiński T, Stefanowicz J, Dawidowski M, Kleps J, Czuczwar S, Andres-Mach M, Łuszczki JJ, Nowak G, Stachowicz K, Szewczyk B, Sławińska A, Mazurek AP, Mazurek A, Pluciński F, Wolska I, Herold F..  (2011)  Synthesis and biological investigation of potential atypical antipsychotics with a tropane core. Part 1.,  46  (9): [PMID:21816515] [10.1016/j.ejmech.2011.07.022]

Source

Source(1):

• Scientific Literature