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ID: ALA4557353
Max Phase: Preclinical
Molecular Formula: C18H21NO5S
Molecular Weight: 363.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
Standard InChI: InChI=1S/C18H21NO5S/c1-3-4-11-24-17-10-9-16(12-13(17)2)25(22,23)19-15-7-5-14(6-8-15)18(20)21/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,21)
Standard InChI Key: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Associated Targets(Human)
K562 (73714 Activities)
MV4-11 (7307 Activities)
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WDR5 Tchem WD repeat-containing protein 5 (979 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SETD1B Tbio Histone-lysine N-methyltransferase SETD1B (7 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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KMT2D Tbio Histone-lysine N-methyltransferase MLL2 (15 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 363.44 | Molecular Weight (Monoisotopic): 363.1140 | AlogP: 3.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.49 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.30 |
References
| 1. Ye X, Zhang R, Lian F, Zhang W, Lu W, Han J, Zhang N, Jin J, Luo C, Chen K, Ye F, Ding H.. (2019) The identification of novel small-molecule inhibitors targeting WDR5-MLL1 interaction through fluorescence polarization based high-throughput screening., 29 (4): [PMID:30626558] [10.1016/j.bmcl.2018.12.035] |
Source
Source(1):