ID: ALA3408290
Chembl Id: CHEMBL3408290
PubChem CID: 89964574
Max Phase: Preclinical
Molecular Formula: C13H19ClN2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(/N=C2\CC(C)CN2)c1C.Cl
Standard InChI: InChI=1S/C13H18N2.ClH/c1-9-7-13(14-8-9)15-12-6-4-5-10(2)11(12)3;/h4-6,9H,7-8H2,1-3H3,(H,14,15);1H
Standard InChI Key: RXYHPPZJPWYRFF-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: 202.30 | Molecular Weight (Monoisotopic): 202.1470 | AlogP: 2.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.80 | CX LogP: 2.99 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.52 |
| 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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