ID: ALA266386
Chembl Id: CHEMBL266386
Cas Number: 122716-22-7
PubChem CID: 14456173
Max Phase: Preclinical
Molecular Formula: C13H14N2
Molecular Weight: 198.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1=C(C2=NCCN2)CCc2ccccc21
Standard InChI: InChI=1S/C13H14N2/c1-2-4-11-9-12(6-5-10(11)3-1)13-14-7-8-15-13/h1-4,9H,5-8H2,(H,14,15)
Standard InChI Key: SXZUZNSWIBDKGQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 198.27 | Molecular Weight (Monoisotopic): 198.1157 | AlogP: 2.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.03 | CX LogP: 2.17 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: 0.35 |
| 1. Baurin N, Vangrevelinghe E, Morin-Allory L, Mérour JY, Renard P, Payard M, Guillaumet G, Marot C.. (2000) 3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology., 43 (6): [PMID:10737743] [10.1021/jm991124t] |
| 2. Gentili F, Pizzinat N, Ordener C, Marchal-Victorion S, Maurel A, Hofmann R, Renard P, Delagrange P, Pigini M, Parini A, Giannella M.. (2006) 3-[5-(4,5-dihydro-1H-imidazol-2-yl)-furan-2-yl]phenylamine (Amifuraline), a promising reversible and selective peripheral MAO-A inhibitor., 49 (18): [PMID:16942031] [10.1021/jm060605r] |
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