ID: ALA3819331

Max Phase: Preclinical

Molecular Formula: C20H30N2O

Molecular Weight: 314.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1

Standard InChI:  InChI=1S/C20H30N2O/c23-20-11-18-14-22(13-17-9-5-2-6-10-17)19(20)15-21(18)12-16-7-3-1-4-8-16/h1,3-4,7-8,17-20,23H,2,5-6,9-15H2/t18-,19+,20-/m1/s1

Standard InChI Key:  RZJWWNGMYMUPLH-HSALFYBXSA-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: 314.47

Molecular Weight (Monoisotopic): 314.2358

AlogP: 2.89

#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: 8.74

CX LogP: 3.25

CX LogD: 1.90

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -0.04

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