ID: ALA2260920
Chembl Id: CHEMBL2260920
PubChem CID: 76322954
Max Phase: Preclinical
Molecular Formula: C11H13Cl2NO5
Molecular Weight: 220.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCCOc1cccc(Cl)c1Cl.O=C(O)C(=O)O
Standard InChI: InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-5-6-13-8-4-2-3-7(10)9(8)11;3-1(4)2(5)6/h2-4,12H,5-6H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: PELGPPGOKGYJDM-UHFFFAOYSA-N
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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: 220.10 | Molecular Weight (Monoisotopic): 219.0218 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.46 | CX LogP: 2.66 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.79 | Np Likeness Score: -0.85 |
| 1. Ismaiel AM, Gad LM, Ghareib SA, Bamanie FH, Moustafa MA. (2009) Synthesis of aryloxyalkylamines as h5-HT1B agonists with potential analgesic activity, 18 (9): [10.1007/s00044-009-9164-1] |
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