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ID: ALA1528476
Max Phase: Preclinical
Molecular Formula: C18H20N4O4S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
Standard InChI: InChI=1S/C18H20N4O4S/c23-14-9-5-4-8-12(14)16(25)21-19-10-13-15(24)20-18(27)22(17(13)26)11-6-2-1-3-7-11/h4-5,8-11,19,23H,1-3,6-7H2,(H,21,25)(H,20,24,27)/b13-10+
Standard InChI Key: CMOJFCJULDLNOC-JLHYYAGUSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Fatty acid synthase 3390 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 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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Nuclear receptor ROR-gamma 89407 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Streptokinase A 5805 Activities
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Protein RecA 2211 Activities
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Envelope glycoprotein gp160 755 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thrombin 1630 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: 388.45 | Molecular Weight (Monoisotopic): 388.1205 | AlogP: 1.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):