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ID: ALA1438889
Max Phase: Preclinical
Molecular Formula: C22H20N2O6S2
Molecular Weight: 472.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
Standard InChI: InChI=1S/C22H20N2O6S2/c1-29-16-8-3-13(11-17(16)30-2)12-18-20(26)24(22(31)32-18)10-9-19(25)23-15-6-4-14(5-7-15)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,27,28)/b18-12-
Standard InChI Key: SXQHJEJEQMJASD-PDGQHHTCSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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CACNA1B Tclin 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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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
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PTPN12 Tchem Protein-tyrosine phosphatase G1 (132 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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Associated Targets(non-human)
pfk 6-phospho-1-fructokinase (7870 Activities)
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Luciferin 4-monooxygenase (66902 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: 472.54 | Molecular Weight (Monoisotopic): 472.0763 | AlogP: 3.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):