ID: ALA2375594

Max Phase: Preclinical

Molecular Formula: C21H35NO2

Molecular Weight: 333.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(O)(CCC)c1ccc(OCCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C21H35NO2/c1-3-13-21(23,14-4-2)19-9-11-20(12-10-19)24-18-8-17-22-15-6-5-7-16-22/h9-12,23H,3-8,13-18H2,1-2H3

Standard InChI Key:  PETWWIOECLOXGN-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: 333.52

Molecular Weight (Monoisotopic): 333.2668

AlogP: 4.73

#Rotatable Bonds: 10

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: 4.61

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.62

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