ID: ALA593570
Chembl Id: CHEMBL593570
PubChem CID: 11043493
Max Phase: Preclinical
Molecular Formula: C14H12O5
Molecular Weight: 260.24
Molecule Type: Small molecule
Associated Items:
Synonyms: (+)-3-Deoxythysanone | (+)-3-Deoxythysanone|CHEMBL593570
Canonical SMILES: C[C@H]1CC2=C(CO1)C(=O)c1c(O)cc(O)cc1C2=O
Standard InChI: InChI=1S/C14H12O5/c1-6-2-8-10(5-19-6)14(18)12-9(13(8)17)3-7(15)4-11(12)16/h3-4,6,15-16H,2,5H2,1H3/t6-/m0/s1
Standard InChI Key: PDEARLHDAXELBI-LURJTMIESA-N
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| 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 |
| 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: 260.24 | Molecular Weight (Monoisotopic): 260.0685 | AlogP: 1.58 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.37 | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 2.24 |
| 1. Sperry J, Lorenzo-Castrillejo I, Brimble MA, Machín F.. (2009) Pyranonaphthoquinone derivatives of eleutherin, ventiloquinone L, thysanone and nanaomycin A possessing a diverse topoisomerase II inhibition and cytotoxicity spectrum., 17 (20): [PMID:19783445] [10.1016/j.bmc.2009.08.064] |
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