ID: ALA596126
Chembl Id: CHEMBL596126
PubChem CID: 46228287
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CC2=C(C(=O)c3cc(C(C)(C)C)ccc3C2=O)[C@@H](C)O1
Standard InChI: InChI=1S/C19H22O3/c1-10-8-15-16(11(2)22-10)18(21)14-9-12(19(3,4)5)6-7-13(14)17(15)20/h6-7,9-11H,8H2,1-5H3/t10-,11+/m0/s1
Standard InChI Key: LDLZMTPFKNOCRC-WDEREUQCSA-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: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 3.86 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 0.92 |
| 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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