ID: ALA4869895
Chembl Id: CHEMBL4869895
PubChem CID: 164618548
Max Phase: Preclinical
Molecular Formula: C21H18N2O4
Molecular Weight: 362.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C(=O)NO)cc1NCc1cccc2c1oc1ccccc12
Standard InChI: InChI=1S/C21H18N2O4/c1-26-19-10-9-13(21(24)23-25)11-17(19)22-12-14-5-4-7-16-15-6-2-3-8-18(15)27-20(14)16/h2-11,22,25H,12H2,1H3,(H,23,24)
Standard InChI Key: LJYNCXNVPFKCRG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 362.39 | Molecular Weight (Monoisotopic): 362.1267 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 3.32 | CX LogP: 3.04 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -0.68 |
| 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] |
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