1-(5-(naphthalen-1-yloxy)pentyl)azepane

ID: ALA4129589

Chembl Id: CHEMBL4129589

PubChem CID: 145961372

Max Phase: Preclinical

Molecular Formula: C21H29NO

Molecular Weight: 311.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(OCCCCCN3CCCCCC3)cccc2c1

Standard InChI:  InChI=1S/C21H29NO/c1-2-7-16-22(15-6-1)17-8-3-9-18-23-21-14-10-12-19-11-4-5-13-20(19)21/h4-5,10-14H,1-3,6-9,15-18H2

Standard InChI Key:  CDPGITMKSDQGJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4129589

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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: 311.47

Molecular Weight (Monoisotopic): 311.2249

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.28

CX LogP: 5.14

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.82

References

1. Łażewska D, Kaleta M, Hagenow S, Mogilski S, Latacz G, Karcz T, Lubelska A, Honkisz E, Handzlik J, Reiner D, Satała G, Filipek B, Stark H, Kieć-Kononowicz K..  (2018)  Novel naphthyloxy derivatives - Potent histamine H3 receptor ligands. Synthesis and pharmacological evaluation.,  26  (9): [PMID:29681486] [10.1016/j.bmc.2018.04.023]

Source

Source(1):

• Scientific Literature