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ID: ALA4447846
Max Phase: Preclinical
Molecular Formula: C23H21N3O3S
Molecular Weight: 419.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2cccnc2c1
Standard InChI: InChI=1S/C23H21N3O3S/c1-29-18-5-7-23-20(13-18)21(16-8-11-24-12-9-16)15-26(23)30(27,28)19-6-4-17-3-2-10-25-22(17)14-19/h2-8,10,13-15,24H,9,11-12H2,1H3
Standard InChI Key: YMLDFYDEWIBRLP-UHFFFAOYSA-N
Associated Targets(Human)
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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Associated Targets(non-human)
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 419.51 | Molecular Weight (Monoisotopic): 419.1304 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.22 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 3.00 | CX LogD: 0.88 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -0.74 |
References
| 1. Zajdel P, Marciniec K, Satała G, Canale V, Kos T, Partyka A, Jastrzębska-Więsek M, Wesołowska A, Basińska-Ziobroń A, Wójcikowski J, Daniel WA, Bojarski AJ, Popik P, Popik P.. (2016) N1-Azinylsulfonyl-1H-indoles: 5-HT6 Receptor Antagonists with Procognitive and Antidepressant-Like Properties., 7 (6): [PMID:27326337] [10.1021/acsmedchemlett.6b00056] |
Source
Source(1):