ID: ALA3249323
Chembl Id: CHEMBL3249323
PubChem CID: 21428762
Max Phase: Preclinical
Molecular Formula: C22H20F3NS
Molecular Weight: 387.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1
Standard InChI: InChI=1S/C22H20F3NS/c1-26-12-10-17(11-13-26)21-19-5-3-2-4-15(19)6-7-16-8-9-18(14-20(16)21)27-22(23,24)25/h2-9,14H,10-13H2,1H3
Standard InChI Key: OOKWWCABRCCCTR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.47 | Molecular Weight (Monoisotopic): 387.1269 | AlogP: 6.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.99 | CX LogP: 6.35 | CX LogD: 5.67 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -0.22 |
| 1. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA.. (1977) Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine., 20 (8): [PMID:19627] [10.1021/jm00218a005] |
| 2. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA.. (1977) Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine., 20 (8): [PMID:19627] [10.1021/jm00218a005] |
Source(1):
