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ID: ALA1545603
Max Phase: Preclinical
Molecular Formula: C10H8N6OS
Molecular Weight: 260.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnc(S)n1N=C1C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C10H8N6OS/c11-9-13-14-10(18)16(9)15-7-5-3-1-2-4-6(5)12-8(7)17/h1-4H,(H2,11,13)(H,14,18)(H,12,15,17)
Standard InChI Key: PRKCMWUATRLCBA-UHFFFAOYSA-N
Associated Targets(Human)
Mannose-6-phosphate isomerase 940 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Large T antigen 1457 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 260.28 | Molecular Weight (Monoisotopic): 260.0480 | AlogP: 0.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: 1.10 | CX LogP: 0.26 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):