ID: ALA2375579

Max Phase: Preclinical

Molecular Formula: C19H29NO3

Molecular Weight: 319.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1

Standard InChI:  InChI=1S/C19H29NO3/c21-19(9-15-22-16-10-19)17-5-7-18(8-6-17)23-14-4-13-20-11-2-1-3-12-20/h5-8,21H,1-4,9-16H2

Standard InChI Key:  KNWYYEAYJQSPCW-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: 319.44

Molecular Weight (Monoisotopic): 319.2147

AlogP: 2.94

#Rotatable Bonds: 6

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: 13.94

CX Basic pKa: 9.26

CX LogP: 1.86

CX LogD: 0.00

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.82

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