ID: ALA2375580

Max Phase: Preclinical

Molecular Formula: C21H33NO2

Molecular Weight: 331.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(c1ccc(OCCCN2CCCCC2)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C21H33NO2/c23-21(18-8-3-1-4-9-18)19-10-12-20(13-11-19)24-17-7-16-22-14-5-2-6-15-22/h10-13,18,21,23H,1-9,14-17H2

Standard InChI Key:  IZHCYZIAYMQRBM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 331.50

Molecular Weight (Monoisotopic): 331.2511

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 4.15

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.75

References

1. Labeeuw O, Levoin N, Poupardin-Olivier O, Calmels T, Ligneau X, Berrebi-Bertrand I, Robert P, Lecomte JM, Schwartz JC, Capet M..  (2013)  Novel and highly potent histamine H3 receptor ligands. Part 3: an alcohol function to improve the pharmacokinetic profile.,  23  (9): [PMID:23535326] [10.1016/j.bmcl.2013.02.118]

Source

Source(1):

• Scientific Literature