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ID: ALA1489240
Max Phase: Preclinical
Molecular Formula: C18H11N3O2S
Molecular Weight: 333.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12
Standard InChI: InChI=1S/C18H11N3O2S/c22-21(23)14-8-9-15(13-6-3-11-20-18(13)14)24-16-7-1-4-12-5-2-10-19-17(12)16/h1-11H
Standard InChI Key: IWHVQDMXIYIHCP-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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HEK293 (82097 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Plasmodium falciparum (966862 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: 333.37 | Molecular Weight (Monoisotopic): 333.0572 | AlogP: 4.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.49 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):