ID: ALA2375597

Max Phase: Preclinical

Molecular Formula: C19H29NO2

Molecular Weight: 303.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(c2ccc(OCCCN3CCCCC3)cc2)CCCC1

Standard InChI:  InChI=1S/C19H29NO2/c21-19(11-2-3-12-19)17-7-9-18(10-8-17)22-16-6-15-20-13-4-1-5-14-20/h7-10,21H,1-6,11-16H2

Standard InChI Key:  OVUPJCFIGACEID-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: 303.45

Molecular Weight (Monoisotopic): 303.2198

AlogP: 3.70

#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: 3.26

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.51

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