ID: ALA67706
Chembl Id: CHEMBL67706
PubChem CID: 44309180
Max Phase: Preclinical
Molecular Formula: C12H14N2
Molecular Weight: 186.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(C2CC2C2=NCCN2)cc1
Standard InChI: InChI=1S/C12H14N2/c1-2-4-9(5-3-1)10-8-11(10)12-13-6-7-14-12/h1-5,10-11H,6-8H2,(H,13,14)
Standard InChI Key: FVWFMHXOBWAETG-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 |
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| Molecular Weight: 186.26 | Molecular Weight (Monoisotopic): 186.1157 | AlogP: 1.79 | #Rotatable Bonds: 2 |
| 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: 10.59 | CX LogP: 1.57 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: 0.03 |
| 1. Gentili F, Bousquet P, Brasili L, Dontenwill M, Feldman J, Ghelfi F, Giannella M, Piergentili A, Quaglia W, Pigini M.. (2003) Imidazoline binding sites (IBS) profile modulation: key role of the bridge in determining I1-IBS or I2-IBS selectivity within a series of 2-phenoxymethylimidazoline analogues., 46 (11): [PMID:12747788] [10.1021/jm021113r] |
| 2. Quaglia W, Bousquet P, Pigini M, Carotti A, Carrieri A, Dontenwill M, Gentili F, Giannella M, Maranca F, Piergentili A, Brasili L.. (1999) 2-(2-Phenylcyclopropyl)imidazolines: reversed enantioselective interaction at I(1) and I(2) imidazoline receptors., 42 (15): [PMID:10425083] [10.1021/jm991049m] |
| 3. Quaglia W, Bousquet P, Pigini M, Carotti A, Carrieri A, Dontenwill M, Gentili F, Giannella M, Maranca F, Piergentili A, Brasili L.. (1999) 2-(2-Phenylcyclopropyl)imidazolines: reversed enantioselective interaction at I(1) and I(2) imidazoline receptors., 42 (15): [PMID:10425083] [10.1021/jm991049m] |
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