1-(5-(biphenyl-4-yloxy)pentyl)azepane oxalate

ID: ALA4586133

Chembl Id: CHEMBL4586133

PubChem CID: 155567029

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 337.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H31NO.C2H2O4/c1-2-8-18-24(17-7-1)19-9-4-10-20-25-23-15-13-22(14-16-23)21-11-5-3-6-12-21;3-1(4)2(5)6/h3,5-6,11-16H,1-2,4,7-10,17-20H2;(H,3,4)(H,5,6)

Standard InChI Key:  OBGUKBYLZRTUDN-UHFFFAOYSA-N

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: 337.51

Molecular Weight (Monoisotopic): 337.2406

AlogP: 5.78

#Rotatable Bonds: 8

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.28

CX LogP: 5.80

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.80

References

1. Łażewska D, Kaleta M, Schwed JS, Karcz T, Mogilski S, Latacz G, Olejarz A, Siwek A, Kubacka M, Lubelska A, Honkisz E, Handzlik J, Filipek B, Stark H, Kieć-Kononowicz K..  (2017)  Biphenyloxy-alkyl-piperidine and azepane derivatives as histamine H₃ receptor ligands.,  25  (20): [PMID:28797771] [10.1016/j.bmc.2017.07.058]

Source

Source(1):

• Scientific Literature