ID: ALA130884

Max Phase: Preclinical

Molecular Formula: C17H19N3

Molecular Weight: 265.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Nc1ccccc1-c1ccccc1)C1=NCCN1

Standard InChI:  InChI=1S/C17H19N3/c1-13(17-18-11-12-19-17)20-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3,(H,18,19)

Standard InChI Key:  QPAIAAWBFFTOPZ-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: 265.36

Molecular Weight (Monoisotopic): 265.1579

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 36.42

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.32

CX LogP: 2.73

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.53

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. Gentili F, Ghelfi F, Giannella M, Piergentili A, Pigini M, Quaglia W, Vesprini C, Crassous PA, Paris H, Carrieri A..  (2004)  alpha 2-adrenoreceptors profile modulation. 2. Biphenyline analogues as tools for selective activation of the alpha 2C-subtype.,  47  (25): [PMID:15566287] [10.1021/jm0408215]

Source

Source(1):

• Scientific Literature