ID: ALA2375586

Max Phase: Preclinical

Molecular Formula: C18H25NO2

Molecular Weight: 287.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCC#Cc1ccc(OCCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C18H25NO2/c20-15-5-2-7-17-8-10-18(11-9-17)21-16-6-14-19-12-3-1-4-13-19/h8-11,20H,1,3-6,12-16H2

Standard InChI Key:  DBFLRDUEDTXDAR-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: 287.40

Molecular Weight (Monoisotopic): 287.1885

AlogP: 2.68

#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: 9.27

CX LogP: 2.74

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.91

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