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ID: ALA1497651
Max Phase: Preclinical
Molecular Formula: C16H14N2O5S
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1
Standard InChI: InChI=1S/C16H14N2O5S/c1-10-13(7-12-3-2-5-23-12)15(19)18(16(20)14(10)8-17)11-4-6-24(21,22)9-11/h2-3,5,7,11H,4,6,9H2,1H3/b13-7-
Standard InChI Key: RLIKEYUWGBTXJO-QPEQYQDCSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Bloom syndrome protein 4248 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Likely tRNA 2'-phosphotransferase 19 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Guanyl-specific ribonuclease T1 24 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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Human immunodeficiency virus type 1 Tat protein 1183 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: 346.36 | Molecular Weight (Monoisotopic): 346.0623 | AlogP: 1.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.38 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):