ID: ALA157323
Chembl Id: CHEMBL157323
PubChem CID: 44369122
Max Phase: Preclinical
Molecular Formula: C12H14N2O
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(c1)CCC(C1=NCCN1)O2
Standard InChI: InChI=1S/C12H14N2O/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-4,11H,5-8H2,(H,13,14)
Standard InChI Key: LHTBVVSPOPXFCN-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: 202.26 | Molecular Weight (Monoisotopic): 202.1106 | AlogP: 1.38 | #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: 9.19 | CX LogP: 1.58 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | 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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