ID: ALA3911124

Max Phase: Preclinical

Molecular Formula: C17H16N2

Molecular Weight: 248.33

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C(=C/c1ccccc1-c1ccccc1)\C1=NCCN1

Standard InChI:  InChI=1S/C17H16N2/c1-2-6-14(7-3-1)16-9-5-4-8-15(16)10-11-17-18-12-13-19-17/h1-11H,12-13H2,(H,18,19)/b11-10+

Standard InChI Key:  NMFQSMFQSTTXQO-ZHACJKMWSA-N

Associated Targets(non-human)

Nischarin 241 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adrenergic receptor alpha-2 3313 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 248.33Molecular Weight (Monoisotopic): 248.1313AlogP: 3.37#Rotatable Bonds: 3
Polar Surface Area: 24.39Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.09CX LogP: 3.38CX LogD: 1.15
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.88Np Likeness Score: -0.04

References

1. Giusepponi ME, Cifani C, Micioni Di Bonaventura MV, Mattioli L, Hudson A, Diamanti E, Del Bello F, Giannella M, Mammoli V, Paoletti CD, Piergentili A, Pigini M, Quaglia W..  (2016)  Combined Interactions with I1-, I2-Imidazoline Binding Sites and α2-Adrenoceptors To Manage Opioid Addiction.,  (10): [PMID:27774136] [10.1021/acsmedchemlett.6b00290]

Source