ID: ALA1824241

Max Phase: Preclinical

Molecular Formula: C24H38N2O2

Molecular Weight: 386.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cc([C@H]2CC[C@H](N3CCOCC3)CC2)ccc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C24H38N2O2/c1-2-13-25(14-3-1)15-4-18-28-24-11-7-22(8-12-24)21-5-9-23(10-6-21)26-16-19-27-20-17-26/h7-8,11-12,21,23H,1-6,9-10,13-20H2/t21-,23-

Standard InChI Key:  NFMCJKWXWBIFGH-AFARHQOCSA-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: 386.58

Molecular Weight (Monoisotopic): 386.2933

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 24.94

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.32

CX LogP: 3.96

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.08

References

1. Labeeuw O, Levoin N, Poupardin-Olivier O, Calmels T, Ligneau X, Berrebi-Bertrand I, Robert P, Lecomte JM, Schwartz JC, Capet M..  (2011)  Novel and highly potent histamine H3 receptor ligands. Part 2: exploring the cyclohexylamine-based series.,  21  (18): [PMID:21783360] [10.1016/j.bmcl.2011.06.102]

2. 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