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ID: ALA1384064
Max Phase: Preclinical
Molecular Formula: C13H14N6O2S
Molecular Weight: 318.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
Standard InChI: InChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18)
Standard InChI Key: IUAXNJRDRINNMZ-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 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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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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 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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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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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fadD28 Acyl-CoA synthase (418 Activities)
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skn-1 Protein skinhead-1 (1832 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: 318.36 | Molecular Weight (Monoisotopic): 318.0899 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.71 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 3.41 | CX LogP: 1.06 | CX LogD: -1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):