ID: ALA3321789
Chembl Id: CHEMBL3321789
PubChem CID: 13091356
Max Phase: Preclinical
Molecular Formula: C22H25ClFNO2
Molecular Weight: 389.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
Standard InChI: InChI=1S/C22H25ClFNO2/c23-17-4-2-16(3-5-17)22(26)14-19-8-9-20(15-22)25(19)12-1-13-27-21-10-6-18(24)7-11-21/h2-7,10-11,19-20,26H,1,8-9,12-15H2
Standard InChI Key: AWIYLVWAILOVMX-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: 389.90 | Molecular Weight (Monoisotopic): 389.1558 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.95 | CX Basic pKa: 9.10 | CX LogP: 4.13 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.86 |
| 1. 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] |
| 2. Al-Ghanim L, Zhu XY, Asong G, Ablordeppey SY.. (2019) SYA 013 analogs as moderately selective sigma-2 (σ2) ligands: Structure-affinity relationship studies., 27 (12): [PMID:30737135] [10.1016/j.bmc.2019.01.035] |
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