| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214362
Max Phase: Preclinical
Molecular Formula: C12H13Cl2N
Molecular Weight: 242.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2cc(Cl)c(Cl)cc2[C@H]2CNC[C@@H]12
Standard InChI: InChI=1S/C12H13Cl2N/c1-6-7-2-11(13)12(14)3-8(7)10-5-15-4-9(6)10/h2-3,6,9-10,15H,4-5H2,1H3/t6-,9+,10-/m1/s1
Standard InChI Key: VRECLQQMMYLGAN-WHFVKQHSSA-N
Associated Targets(Human)
HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)
HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 242.15 | Molecular Weight (Monoisotopic): 241.0425 | AlogP: 3.41 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.95 | CX LogP: 3.18 | CX LogD: 0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: 0.53 |
References
| 1. Huck BR, Llamas L, Robarge MJ, Dent TC, Song J, Hodnick WF, Crumrine C, Stricker-Krongrad A, Harrington J, Brunden KR, Bennani YL.. (2006) The design and synthesis of a tricyclic single-nitrogen scaffold that serves as a 5-HT2C receptor agonist., 16 (15): [PMID:16750364] [10.1016/j.bmcl.2006.04.070] |
Source
Source(1):