ID: ALA542022
Chembl Id: CHEMBL542022
PubChem CID: 45262563
Max Phase: Preclinical
Molecular Formula: C13H15ClN2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc2c(c1)CC(C1=NCCN1)O2.Cl
Standard InChI: InChI=1S/C13H14N2O2.ClH/c1-8(16)9-2-3-11-10(6-9)7-12(17-11)13-14-4-5-15-13;/h2-3,6,12H,4-5,7H2,1H3,(H,14,15);1H
Standard InChI Key: WKHRHWSZLAWMFI-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: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 1.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.69 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.10 | CX LogP: 0.70 | CX LogD: -0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: 0.16 |
| 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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