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ID: ALA3823832
Max Phase: Preclinical
Molecular Formula: C13H12N2S
Molecular Weight: 228.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2ccccc2c1[C@@H]1C=CN=CN1
Standard InChI: InChI=1S/C13H12N2S/c1-9-13(11-6-7-14-8-15-11)10-4-2-3-5-12(10)16-9/h2-8,11H,1H3,(H,14,15)/t11-/m0/s1
Standard InChI Key: RQSGXVVELWHRNI-NSHDSACASA-N
Associated Targets(Human)
Serotonin 2b (5-HT2b) receptor 10323 Activities
Serotonin 2a (5-HT2a) receptor 14758 Activities
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Dopamine D1 receptor 9720 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A 45 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Histamine H1 receptor 7573 Activities
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Serotonin transporter 12625 Activities
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Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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HERG 29587 Activities
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Liver microsome 8277 Activities
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Dopamine D2 receptor 23596 Activities
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Associated Targets(non-human)
Adrenergic receptor alpha-2 3313 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Mus musculus 284745 Activities
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Liver microsome 4459 Activities
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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: 228.32 | Molecular Weight (Monoisotopic): 228.0721 | AlogP: 3.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 2.93 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -0.41 |
References
| 1. Shao L, Campbell UC, Fang QK, Powell NA, Campbell JE, Jones PG, Hanania T, Alexandrov V, Morganstern I, Sabath E, Zhong HM, Large TH, Spear KL. (2016) In vivo phenotypic drug discovery: applying a behavioral assay to the discovery and optimization of novel antipsychotic agents, 7 (6): [10.1039/C6MD00128A] |
Source
Source(1):