ID: ALA351530
Chembl Id: CHEMBL351530
Cas Number: 96430-25-0
PubChem CID: 125957
Max Phase: Preclinical
Molecular Formula: C13H15F3N2
Molecular Weight: 256.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc2c(c1)N1CCNCC1CC2
Standard InChI: InChI=1S/C13H15F3N2/c14-13(15,16)10-3-1-9-2-4-11-8-17-5-6-18(11)12(9)7-10/h1,3,7,11,17H,2,4-6,8H2
Standard InChI Key: SLJVNPOUWPQHPM-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 256.27 | Molecular Weight (Monoisotopic): 256.1187 | AlogP: 2.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.00 | CX LogP: 2.97 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.87 |
| 1. Baxter EW, Reitz AB. (1997) Hindered rotation congeners of mazapertine: High affinity ligands for the 5-HT1A receptor, 7 (7): [10.1016/S0960-894X(97)00074-7] |
| 2. Huff JR, King SW, Saari WS, Springer JP, Martin GE, Williams M.. (1985) Bioactive conformation of 1-arylpiperazines at central serotonin receptors., 28 (7): [PMID:4009617] [10.1021/jm00145a017] |
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