ID: ALA493674

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(C)(Oc1ccccc1-c1ccccc1)C1=NCCN1

Standard InChI:  InChI=1S/C18H20N2O2/c1-18(21-2,17-19-12-13-20-17)22-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,19,20)

Standard InChI Key:  AOMAWWDDXIQFSL-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: 296.37

Molecular Weight (Monoisotopic): 296.1525

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.74

CX LogP: 3.36

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.06

References

1. Gentili F, Cardinaletti C, Vesprini C, Carrieri A, Ghelfi F, Farande A, Giannella M, Piergentili A, Quaglia W, Laurila JM, Huhtinen A, Scheinin M, Pigini M..  (2008)  Alpha2-adrenoreceptors profile modulation. 4. From antagonist to agonist behavior.,  51  (14): [PMID:18578476] [10.1021/jm800250z]

Source

Source(1):

• Scientific Literature