ID: ALA1940404
Chembl Id: CHEMBL1940404
Cas Number: 54094-09-6
PubChem CID: 21527771
Max Phase: Preclinical
Molecular Formula: C20H23ClFNO2
Molecular Weight: 363.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C20H23ClFNO2/c21-17-4-2-16(3-5-17)20(24)10-13-23(14-11-20)12-1-15-25-19-8-6-18(22)7-9-19/h2-9,24H,1,10-15H2
Standard InChI Key: JPTSMZMSIACDAD-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: 363.86 | Molecular Weight (Monoisotopic): 363.1401 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.96 | CX Basic pKa: 8.49 | CX LogP: 3.61 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.11 |
| 1. Peprah K, Zhu XY, Eyunni SV, Setola V, Roth BL, Ablordeppey SY.. (2012) Multi-receptor drug design: Haloperidol as a scaffold for the design and synthesis of atypical antipsychotic agents., 20 (3): [PMID:22245230] [10.1016/j.bmc.2011.12.019] |
| 2. Sampson D, Bricker B, Zhu XY, Peprah K, Lamango NS, Setola V, Roth BL, Ablordeppey SY.. (2014) Further evaluation of the tropane analogs of haloperidol., 24 (17): [PMID:25070422] [10.1016/j.bmcl.2014.07.018] |
| 3. Fyfe TJ, Kellam B, Sykes DA, Capuano B, Scammells PJ, Lane JR, Charlton SJ, Mistry SN.. (2019) Structure-Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D2 Receptor., 62 (21): [PMID:31580666] [10.1021/acs.jmedchem.9b00864] |
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