ID: ALA3251356
Chembl Id: CHEMBL3251356
PubChem CID: 90674930
Max Phase: Preclinical
Molecular Formula: C8H11ClFNO3
Molecular Weight: 187.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCC(O)c1cc(O)c(O)c(F)c1
Standard InChI: InChI=1S/C8H10FNO3.ClH/c9-5-1-4(7(12)3-10)2-6(11)8(5)13;/h1-2,7,11-13H,3,10H2;1H
Standard InChI Key: OBIZTMIHMTVPFT-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: 187.17 | Molecular Weight (Monoisotopic): 187.0645 | AlogP: 0.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 8.21 | CX LogP: -0.84 | CX LogD: -1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: 0.77 |
| 1. Kirk KL, Cantacuzene D, Nimitkitpaisan Y, McCulloh D, Padgett WL, Daly JW, Creveling CR.. (1979) Synthesis and biological properties of 2-, 5-, and 6-fluoronorepinephrines., 22 (12): [PMID:231654] [10.1021/jm00198a012] |
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