ID: ALA3818532

Max Phase: Preclinical

Molecular Formula: C24H32N2O

Molecular Weight: 364.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C24H32N2O/c27-24-13-21-16-26(14-18-7-2-1-3-8-18)23(24)17-25(21)15-20-11-6-10-19-9-4-5-12-22(19)20/h4-6,9-12,18,21,23-24,27H,1-3,7-8,13-17H2/t21-,23+,24-/m0/s1

Standard InChI Key:  ZDHKZYYYAXUGJL-QTJGBDASSA-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: 364.53

Molecular Weight (Monoisotopic): 364.2515

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 26.71

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: 8.84

CX LogP: 4.24

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

Np Likeness Score: -0.16

References

1. Weber F, Brune S, Börgel F, Lange C, Korpis K, Bednarski PJ, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wünsch B..  (2016)  Rigidity versus Flexibility: Is This an Issue in σ1 Receptor Ligand Affinity and Activity?,  59  (11): [PMID:27156565] [10.1021/acs.jmedchem.6b00585]

Source

Source(1):

• Scientific Literature