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ID: ALA4876086
Max Phase: Preclinical
Molecular Formula: C22H20N2O5
Molecular Weight: 392.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NO)cc1NC(=O)c1cccc(OCc2ccccc2)c1
Standard InChI: InChI=1S/C22H20N2O5/c1-28-20-11-10-17(22(26)24-27)13-19(20)23-21(25)16-8-5-9-18(12-16)29-14-15-6-3-2-4-7-15/h2-13,27H,14H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: RTMIZEUATSOXDX-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 8 4516 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Histone deacetylase 8 483 Activities
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Schistosoma mansoni 6170 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: 392.41 | Molecular Weight (Monoisotopic): 392.1372 | AlogP: 3.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.09 |
References
| 1. Ghazy E, Heimburg T, Lancelot J, Zeyen P, Schmidtkunz K, Truhn A, Darwish S, Simoben CV, Shaik TB, Erdmann F, Schmidt M, Robaa D, Romier C, Jung M, Pierce R, Sippl W.. (2021) Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis., 225 [PMID:34392190] [10.1016/j.ejmech.2021.113745] |
Source
Source(1):