ID: ALA2375595

Max Phase: Preclinical

Molecular Formula: C21H31NO2

Molecular Weight: 329.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H31NO2/c1-3-13-21(23,14-4-2)19-9-11-20(12-10-19)24-18-8-17-22-15-6-5-7-16-22/h3-4,9-12,23H,1-2,5-8,13-18H2

Standard InChI Key:  SRYJREKTTRLSIX-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: 329.48

Molecular Weight (Monoisotopic): 329.2355

AlogP: 4.28

#Rotatable Bonds: 10

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: 13.95

CX Basic pKa: 9.26

CX LogP: 4.00

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.64

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