ID: ALA52612
Chembl Id: CHEMBL52612
PubChem CID: 10519608
Max Phase: Preclinical
Molecular Formula: C20H22N4
Molecular Weight: 318.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
Standard InChI: InChI=1S/C20H22N4/c1-2-7-18(8-3-1)17-22-13-15-24(16-14-22)20-19(9-6-10-21-20)23-11-4-5-12-23/h1-12H,13-17H2
Standard InChI Key: FMWXWOAWFBYPCO-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: 318.42 | Molecular Weight (Monoisotopic): 318.1844 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.75 | CX LogP: 3.99 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.63 |
| 1. Prunier H, Rault S, Lancelot JC, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Misslin R, Guardiola-Lemaitre B, Hamon M.. (1997) Novel and selective partial agonists of 5-HT3 receptors. 2. Synthesis and biological evaluation of piperazinopyridopyrrolopyrazines, piperazinopyrroloquinoxalines, and piperazinopyridopyrroloquinoxalines., 40 (12): [PMID:9191957] [10.1021/jm960501o] |
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