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ID: ALA1471827
Max Phase: Preclinical
Molecular Formula: C20H20N2O4S
Molecular Weight: 384.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC2=NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S2)cc1
Standard InChI: InChI=1S/C20H20N2O4S/c1-4-12-5-7-14(8-6-12)21-20-22-19(24)17(27-20)11-13-9-15(25-2)18(23)16(10-13)26-3/h5-11,23H,4H2,1-3H3,(H,21,22,24)/b17-11-
Standard InChI Key: MDHXRSDCPWIQIZ-BOPFTXTBSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Eyes absent homolog 2 5884 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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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Multidrug resistance protein CDR1 48 Activities
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Multidrug resistance protein CDR2 47 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: 384.46 | Molecular Weight (Monoisotopic): 384.1144 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):