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ID: ALA1440277
Max Phase: Preclinical
Molecular Formula: C25H23N3O4S2
Molecular Weight: 493.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
Standard InChI: InChI=1S/C25H23N3O4S2/c1-16(2)15-32-20-10-8-17(9-11-20)23-18(13-28(26-23)19-6-4-3-5-7-19)12-21-24(31)27(14-22(29)30)25(33)34-21/h3-13,16H,14-15H2,1-2H3,(H,29,30)/b21-12+
Standard InChI Key: SALDPLRWBABLIU-CIAFOILYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Plectin 458 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Ataxin-2 54410 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Alpha-synuclein 10960 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nonstructural protein 1 33327 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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6-phospho-1-fructokinase 7870 Activities
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Envelope glycoprotein gp160 755 Activities
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Plasmodium falciparum 966862 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: 493.61 | Molecular Weight (Monoisotopic): 493.1130 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.66 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 1.34 | CX LogP: 5.65 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):