ID: ALA14837
Chembl Id: CHEMBL14837
PubChem CID: 14687333
Max Phase: Preclinical
Molecular Formula: C10H11ClN2O3
Molecular Weight: 206.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Oc1ccc(C(O)c2ncc[nH]2)cc1O
Standard InChI: InChI=1S/C10H10N2O3.ClH/c13-7-2-1-6(5-8(7)14)9(15)10-11-3-4-12-10;/h1-5,9,13-15H,(H,11,12);1H
Standard InChI Key: HLWGCXFNOIPUAN-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: 206.20 | Molecular Weight (Monoisotopic): 206.0691 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.20 | CX Basic pKa: 5.76 | CX LogP: 0.49 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: 0.30 |
| 1. Miller DD, Hamada A, Clark MT, Adejare A, Patil PN, Shams G, Romstedt KJ, Kim SU, Intrasuksri U, McKenzie JL.. (1990) Synthesis and alpha 2-adrenoceptor effects of substituted catecholimidazoline and catecholimidazole analogues in human platelets., 33 (4): [PMID:2157007] [10.1021/jm00166a009] |
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