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ID: ALA371300
Max Phase: Preclinical
Molecular Formula: C10H13N3O
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](N)Cn1ncc2ccc(O)cc21
Standard InChI: InChI=1S/C10H13N3O/c1-7(11)6-13-10-4-9(14)3-2-8(10)5-12-13/h2-5,7,14H,6,11H2,1H3/t7-/m0/s1
Standard InChI Key: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Associated Targets(Human)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
PRKD3 Tchem Protein kinase C, PKC; classical/novel (71 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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HTR3A Tclin Serotonin 3 (5-HT3) receptor (617 Activities)
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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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HTR2B Tclin Serotonin 2 (5-HT2) receptor (282 Activities)
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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)
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ADORA1 Tclin Adenosine receptor (26 Activities)
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ADRB1 Tclin Adrenergic receptor beta (1214 Activities)
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DRD2 Tclin Dopamine receptor (115 Activities)
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GABRA1 Tclin GABA-A receptor; agonist GABA site (140 Activities)
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GABRA1 Tclin GABA-A receptor; benzodiazepine site (3 Activities)
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GRIA4 Tclin Glutamate receptor ionotropic AMPA (265 Activities)
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GRIK1 Tclin Glutamate receptor ionotropic kainate (68 Activities)
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GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor (1128 Activities)
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OPRK1 Tclin Opioid receptors; mu/kappa/delta (568 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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ESR2 Tclin Estrogen receptor (3070 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
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CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit (743 Activities)
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LTB4R2 Tchem Leukotriene B4 receptor (773 Activities)
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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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NPR1 Tclin Atrial natriuretic peptide receptor A (169 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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Associated Targets(non-human)
Htr2c Serotonin 2c (5-HT2c) receptor (1134 Activities)
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Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)
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Htr2b Serotonin 2b (5-HT2b) receptor (321 Activities)
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MDCK (10148 Activities)
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Mus musculus (284745 Activities)
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Maoa Monoamine oxidase A (2058 Activities)
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Maob Monoamine oxidase B (2209 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: 191.23 | Molecular Weight (Monoisotopic): 191.1059 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.07 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 10.00 | CX LogP: -0.06 | CX LogD: -1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: -0.70 |
References
| 1. May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.. (2006) 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity., 49 (1): [PMID:16392816] [10.1021/jm050663x] |
Source
Source(1):