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ID: ALA3798892
Max Phase: Preclinical
Molecular Formula: C17H18N2O5
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
Standard InChI: InChI=1S/C17H18N2O5/c1-3-24-13-7-4-11(5-8-13)16(20)18-14-10-12(17(21)19-22)6-9-15(14)23-2/h4-10,22H,3H2,1-2H3,(H,18,20)(H,19,21)
Standard InChI Key: KZDIIWXOZJOZET-UHFFFAOYSA-N
Associated Targets(Human)
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
HDAC8 Histone deacetylase 8 (483 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: 330.34 | Molecular Weight (Monoisotopic): 330.1216 | AlogP: 2.47 | #Rotatable Bonds: 6 |
| 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: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.22 |
References
| 1. Heimburg T, Chakrabarti A, Lancelot J, Marek M, Melesina J, Hauser AT, Shaik TB, Duclaud S, Robaa D, Erdmann F, Schmidt M, Romier C, Pierce RJ, Jung M, Sippl W.. (2016) Structure-Based Design and Synthesis of Novel Inhibitors Targeting HDAC8 from Schistosoma mansoni for the Treatment of Schistosomiasis., 59 (6): [PMID:26937828] [10.1021/acs.jmedchem.5b01478] |
| 2. Ballante F, Reddy DR, Zhou NJ, Marshall GR.. (2017) Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy., 25 (7): [PMID:28259528] [10.1016/j.bmc.2017.02.020] |
Source
Source(1):