ID: ALA607534
Chembl Id: CHEMBL607534
Cas Number: 404909-63-3
PubChem CID: 12074728
Max Phase: Preclinical
Molecular Formula: C14H12O4
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Synonyms: (+)-7,9-Deoxythysanone | (+)-7,9-Deoxythysanone|CHEMBL607534|DTXSID801148908|404909-63-3|(1R,3S)-3,4-Dihydro-1-hydroxy-3-methyl-1H-naphtho[2,3-c]pyran-5,10-dione
Canonical SMILES: C[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](O)O1
Standard InChI: InChI=1S/C14H12O4/c1-7-6-10-11(14(17)18-7)13(16)9-5-3-2-4-8(9)12(10)15/h2-5,7,14,17H,6H2,1H3/t7-,14+/m0/s1
Standard InChI Key: RIPNIUJZNXNUAM-JKYUHCHBSA-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: 244.25 | Molecular Weight (Monoisotopic): 244.0736 | AlogP: 1.49 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: ┄ | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 1.38 |
| 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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