ID: ALA15228
Chembl Id: CHEMBL15228
PubChem CID: 14687338
Max Phase: Preclinical
Molecular Formula: C10H11ClN2O2
Molecular Weight: 190.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Oc1ccc(Cc2ncc[nH]2)cc1O
Standard InChI: InChI=1S/C10H10N2O2.ClH/c13-8-2-1-7(5-9(8)14)6-10-11-3-4-12-10;/h1-5,13-14H,6H2,(H,11,12);1H
Standard InChI Key: RFNCXRYXEOPTJJ-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 |
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| Molecular Weight: 190.20 | Molecular Weight (Monoisotopic): 190.0742 | AlogP: 1.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.27 | CX Basic pKa: 7.05 | CX LogP: 1.21 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.17 |
| 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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