ID: ALA131775

Max Phase: Preclinical

Molecular Formula: C17H18N2O

Molecular Weight: 266.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Oc1cccc(-c2ccccc2)c1)C1=NCCN1

Standard InChI:  InChI=1S/C17H18N2O/c1-13(17-18-10-11-19-17)20-16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,18,19)

Standard InChI Key:  XAVXPMOXUGYYNI-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: 266.34

Molecular Weight (Monoisotopic): 266.1419

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 33.62

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: 9.27

CX LogP: 3.10

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -0.40

References

1. Gentili F, Bousquet P, Brasili L, Caretto M, Carrieri A, Dontenwill M, Giannella M, Marucci G, Perfumi M, Piergentili A, Quaglia W, Rascente C, Pigini M..  (2002)  Alpha2-adrenoreceptors profile modulation and high antinociceptive activity of (S)-(-)-2-[1-(biphenyl-2-yloxy)ethyl]-4,5-dihydro-1H-imidazole.,  45  (1): [PMID:11754577] [10.1021/jm0110082]

2. Dosa PI, Amin EA..  (2016)  Tactical Approaches to Interconverting GPCR Agonists and Antagonists.,  59  (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982]

Source

Source(1):

• Scientific Literature