ID: ALA2375598

Max Phase: Preclinical

Molecular Formula: C20H31NO2

Molecular Weight: 317.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(c2ccc(OCCCN3CCCCC3)cc2)CCCCC1

Standard InChI:  InChI=1S/C20H31NO2/c22-20(12-3-1-4-13-20)18-8-10-19(11-9-18)23-17-7-16-21-14-5-2-6-15-21/h8-11,22H,1-7,12-17H2

Standard InChI Key:  HGGUHLCAFDTKKM-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: 317.47

Molecular Weight (Monoisotopic): 317.2355

AlogP: 4.09

#Rotatable Bonds: 6

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: 3.70

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.49

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