ID: ALA3819407

Max Phase: Preclinical

Molecular Formula: C14H20N2O

Molecular Weight: 232.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C[C@@H]2C[C@H](O)[C@H]1CN2Cc1ccccc1

Standard InChI:  InChI=1S/C14H20N2O/c1-15-9-12-7-14(17)13(15)10-16(12)8-11-5-3-2-4-6-11/h2-6,12-14,17H,7-10H2,1H3/t12-,13+,14-/m0/s1

Standard InChI Key:  WYLWIGGYRROFHU-MJBXVCDLSA-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: 232.33

Molecular Weight (Monoisotopic): 232.1576

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 1.14

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: 0.45

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