ID: ALA51118
Chembl Id: CHEMBL51118
PubChem CID: 10756517
Max Phase: Preclinical
Molecular Formula: C16H18N4S
Molecular Weight: 298.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
Standard InChI: InChI=1S/C16H18N4S/c1-2-6-18-8-10-19(11-9-18)15-13-4-3-7-20(13)14-5-12-21-16(14)17-15/h2-5,7,12H,1,6,8-11H2
Standard InChI Key: RCXDTIWYBMIRHQ-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: 298.42 | Molecular Weight (Monoisotopic): 298.1252 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.25 | CX LogP: 2.95 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -2.01 |
| 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] |
| 2. Rault S, Lancelot JC, Prunier H, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Guardiola-Lemaitre B, Hamon M.. (1996) Novel selective and partial agonists of 5-HT3 receptors. Part 1. Synthesis and biological evaluation of piperazinopyrrolothienopyrazines., 39 (10): [PMID:8642566] [10.1021/jm950543x] |
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