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ID: ALA1326410
Max Phase: Preclinical
Molecular Formula: C20H20N6O4S2
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C3CC3c3ccccc3)C2SC1
Standard InChI: InChI=1S/C20H20N6O4S2/c1-25-20(22-23-24-25)32-9-11-8-31-18-14(17(28)26(18)15(11)19(29)30)21-16(27)13-7-12(13)10-5-3-2-4-6-10/h2-6,12-14,18H,7-9H2,1H3,(H,21,27)(H,29,30)
Standard InChI Key: QFJCOLLCUPTBTA-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 472.55 | Molecular Weight (Monoisotopic): 472.0987 | AlogP: 0.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.31 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 1.11 | CX LogD: -2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):