ID: ALA14651
Chembl Id: CHEMBL14651
PubChem CID: 14687348
Max Phase: Preclinical
Molecular Formula: C10H12ClFN2O2
Molecular Weight: 210.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Oc1cc(CC2=NCCN2)cc(F)c1O
Standard InChI: InChI=1S/C10H11FN2O2.ClH/c11-7-3-6(4-8(14)10(7)15)5-9-12-1-2-13-9;/h3-4,14-15H,1-2,5H2,(H,12,13);1H
Standard InChI Key: ITZCASHRRUACIR-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: 210.21 | Molecular Weight (Monoisotopic): 210.0805 | AlogP: 0.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.85 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.31 | CX Basic pKa: 11.78 | CX LogP: 0.41 | CX LogD: -0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: 0.13 |
| 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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