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ID: ALA1389935
Max Phase: Preclinical
Molecular Formula: C22H20N4O7S3
Molecular Weight: 548.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C22H20N4O7S3/c1-13(2)35(28,29)22-25-34-21-24-20(27)16(19(23)26(21)22)11-14-9-10-17(18(12-14)32-3)33-36(30,31)15-7-5-4-6-8-15/h4-13,23H,1-3H3/b16-11-,23-19?
Standard InChI Key: GACGAYVSQYELNL-GJXXPDGXSA-N
Associated Targets(Human)
GALK1 Tbio Galactokinase (959 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 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: 548.62 | Molecular Weight (Monoisotopic): 548.0494 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 155.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):