ID: ALA2375581

Max Phase: Preclinical

Molecular Formula: C20H31NO3

Molecular Weight: 333.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(c1ccc(OCCCN2CCCCC2)cc1)C1CCOCC1

Standard InChI:  InChI=1S/C20H31NO3/c22-20(18-9-15-23-16-10-18)17-5-7-19(8-6-17)24-14-4-13-21-11-2-1-3-12-21/h5-8,18,20,22H,1-4,9-16H2

Standard InChI Key:  AXLOOUKYYRLXMU-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: 333.47

Molecular Weight (Monoisotopic): 333.2304

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 41.93

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 2.46

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.84

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