| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA537029
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1ccc2ccc(NC(=O)Nc3ccccc3)cc21
Standard InChI: InChI=1S/C16H15N3O.ClH/c1-19-10-9-12-7-8-14(11-15(12)19)18-16(20)17-13-5-3-2-4-6-13;/h2-11H,1H3,(H2,17,18,20);1H
Standard InChI Key: ZTTBDYHNIPNHEC-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2c (5-HT2c) receptor 1134 Activities
Serotonin 2 (5-HT2) receptor 2078 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 |
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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: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 3.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.48 |
References
| 1. Forbes IT, Kennett GA, Gadre A, Ham P, Hayward CJ, Martin RT, Thompson M, Wood MD, Baxter GS, Glen A.. (1993) N-(1-methyl-5-indolyl)-N'-(3-pyridyl)urea hydrochloride: the first selective 5-HT1C receptor antagonist., 36 (8): [PMID:8478907] [10.1021/jm00060a019] |
Source
Source(1):