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ID: ALA4282866
Max Phase: Preclinical
Molecular Formula: C19H20N2O2S2
Molecular Weight: 372.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C19H20N2O2S2/c1-3-21(4-2)25(22,23)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)24-19/h5-14H,3-4H2,1-2H3/b14-11+
Standard InChI Key: IYTCMWSUAKFEFW-SDNWHVSQSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Histone acetyltransferase KAT8 178 Activities
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Protein-arginine N-methyltransferase 1 867 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Histone deacetylase 1 10854 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: 372.52 | Molecular Weight (Monoisotopic): 372.0966 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.16 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.85 |
References
| 1. Zhang R, Wang J, Zhao L, Liu S, Du D, Ding H, Chen S, Yue L, Liu YC, Zhang C, Liu H, Luo C.. (2018) Identification of novel inhibitors of histone acetyltransferase hMOF through high throughput screening., 157 [PMID:30145373] [10.1016/j.ejmech.2018.08.026] |
Source
Source(1):