ID: ALA2375593

Max Phase: Preclinical

Molecular Formula: C19H31NO2

Molecular Weight: 305.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H31NO2/c1-3-19(21,4-2)17-9-11-18(12-10-17)22-16-8-15-20-13-6-5-7-14-20/h9-12,21H,3-8,13-16H2,1-2H3

Standard InChI Key:  OXDUOCLJDKRSAJ-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: 305.46

Molecular Weight (Monoisotopic): 305.2355

AlogP: 3.95

#Rotatable Bonds: 8

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: 3.72

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 22

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