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ID: ALA1548843
Max Phase: Preclinical
Molecular Formula: C10H7N3S
Molecular Weight: 201.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)Nc1nccnc1S2
Standard InChI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-9-10(14-8)12-6-5-11-9/h1-6H,(H,11,13)
Standard InChI Key: GKPQIZGCLFSZOF-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 Activities
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Trachea 112 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: 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: 201.25 | Molecular Weight (Monoisotopic): 201.0361 | AlogP: 2.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
| 2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
Source
Source(2):