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ID: ALA1349147
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S2
Molecular Weight: 310.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
Standard InChI: InChI=1S/C13H14N2O3S2/c1-3-9(12(17)18)15-11(16)10(20-13(15)19)7-8-5-4-6-14(8)2/h4-7,9H,3H2,1-2H3,(H,17,18)/b10-7-
Standard InChI Key: XTGUPMZDWXYAEP-YFHOEESVSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 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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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Troponin, cardiac muscle 276 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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ADAM17 3550 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)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Properties
| Molecular Weight: 310.40 | Molecular Weight (Monoisotopic): 310.0446 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: -0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):