| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA209915
Max Phase: Preclinical
Molecular Formula: C12H14ClNO
Molecular Weight: 223.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1c2cc(Cl)c(O)cc2[C@H]2CNC[C@H]21
Standard InChI: InChI=1S/C12H14ClNO/c1-6-7-2-11(13)12(15)3-8(7)10-5-14-4-9(6)10/h2-3,6,9-10,14-15H,4-5H2,1H3/t6-,9-,10+/m0/s1
Standard InChI Key: AYYKXTHVUZRSNH-JMOVZRAMSA-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: 223.70 | Molecular Weight (Monoisotopic): 223.0764 | AlogP: 2.47 | #Rotatable Bonds: 0 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.10 | CX Basic pKa: 11.11 | CX LogP: 1.12 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: 0.99 |
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):