ID: ALA553723
Chembl Id: CHEMBL553723
PubChem CID: 45262565
Max Phase: Preclinical
Molecular Formula: C13H17ClN2O
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)c2c1CC(C1=NCCN1)O2.Cl
Standard InChI: InChI=1S/C13H16N2O.ClH/c1-8-3-4-9(2)12-10(8)7-11(16-12)13-14-5-6-15-13;/h3-4,11H,5-7H2,1-2H3,(H,14,15);1H
Standard InChI Key: LGSWEMVQYKCVAS-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: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 1.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.10 | CX LogP: 2.16 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.49 |
| 1. Chapleo CB, Myers PL, Butler RC, Davis JA, Doxey JC, Higgins SD, Myers M, Roach AG, Smith CF, Stillings MR.. (1984) Alpha-adrenoreceptor reagents. 2. Effects of modification of the 1,4-benzodioxan ring system on alpha-adrenoreceptor activity., 27 (5): [PMID:6143826] [10.1021/jm00371a003] |
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