ID: ALA3408288
Chembl Id: CHEMBL3408288
PubChem CID: 89964065
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2
Molecular Weight: 248.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC/C(=N/c2cc3c(cc2Cl)CCC3)N1.Cl
Standard InChI: InChI=1S/C14H17ClN2.ClH/c1-9-5-6-14(16-9)17-13-8-11-4-2-3-10(11)7-12(13)15;/h7-9H,2-6H2,1H3,(H,16,17);1H
Standard InChI Key: YRFRGJOISGTHSK-UHFFFAOYSA-N
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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: 248.76 | Molecular Weight (Monoisotopic): 248.1080 | AlogP: 3.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.21 | CX LogP: 3.62 | CX LogD: 3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.39 |
| 1. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P.. (2015) Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome., 58 (2): [PMID:25521963] [10.1021/jm501456p] |
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