ID: ALA2375583

Max Phase: Preclinical

Molecular Formula: C18H29NO2

Molecular Weight: 291.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)CCc1ccc(OCCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C18H29NO2/c1-16(20)6-7-17-8-10-18(11-9-17)21-15-5-14-19-12-3-2-4-13-19/h8-11,16,20H,2-7,12-15H2,1H3

Standard InChI Key:  YOSKPOBAOAIUGX-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: 291.44

Molecular Weight (Monoisotopic): 291.2198

AlogP: 3.25

#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: 9.29

CX LogP: 3.13

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.47

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