ID: ALA554430
Chembl Id: CHEMBL554430
PubChem CID: 45262523
Max Phase: Preclinical
Molecular Formula: C14H19ClN2O
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(C2=NCCN2)Cc2ccccc2O1.Cl
Standard InChI: InChI=1S/C14H18N2O.ClH/c1-2-7-14(13-15-8-9-16-13)10-11-5-3-4-6-12(11)17-14;/h3-6H,2,7-10H2,1H3,(H,15,16);1H
Standard InChI Key: UYXDUYHETYUGMS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.31 | Molecular Weight (Monoisotopic): 230.1419 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| 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: 9.05 | CX LogP: 2.54 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: 0.47 |
| 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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