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ID: ALA284609
Max Phase: Preclinical
Molecular Formula: C13H13NO2S
Molecular Weight: 247.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SKF-89626
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccc(C2CNCc3sccc32)cc1O
Standard InChI: InChI=1S/C13H13NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,10,14-16H,6-7H2
Standard InChI Key: QDKUSZZMIFQVPN-UHFFFAOYSA-N
Associated Targets(Human)
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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SH-SY5Y (11521 Activities)
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ARSA Tbio Cerebroside-sulfatase (655 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Molecule Features
| Natural Product: Yes | 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: 247.32 | Molecular Weight (Monoisotopic): 247.0667 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 8.81 | CX LogP: 1.90 | CX LogD: 0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 0.06 |
References
| 1. Riggs RM, Nichols DE, Foreman MM, Truex LL, Glock D, Kohli JD.. (1987) Specific dopamine D-1 and DA1 properties of 4-(mono- and -dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline and its tetrahydrothieno[2,3-c]pyridine analogue., 30 (8): [PMID:2956423] [10.1021/jm00391a029] |
| 2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.. (2007) Chemical genetics reveals a complex functional ground state of neural stem cells., 3 (5): [PMID:17417631] [10.1038/nchembio873] |
| 3. PubChem BioAssay data set, |
Source
Source(2):