| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1743984
Max Phase: Preclinical
Molecular Formula: C12H14ClN5O2
Molecular Weight: 259.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=[N+]([O-])c1ccc2nc(N3CCNCC3)cnc2c1
Standard InChI: InChI=1S/C12H13N5O2.ClH/c18-17(19)9-1-2-10-11(7-9)14-8-12(15-10)16-5-3-13-4-6-16;/h1-2,7-8,13H,3-6H2;1H
Standard InChI Key: UQGWMFQWULOCBW-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
Serotonin transporter 6087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 259.27 | Molecular Weight (Monoisotopic): 259.1069 | AlogP: 0.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.19 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 1.41 | CX LogD: 0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -1.90 |
References
| 1. Lumma WC, Hartman RD, Saari WS, Engelhardt EL, Lotti VJ, Stone CA.. (1981) Piperazinylquinoxalines with central serotoninmimetic activity., 24 (1): [PMID:6451700] [10.1021/jm00133a019] |
Source
Source(1):