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ID: ALA2409523
Max Phase: Preclinical
Molecular Formula: C17H16O5
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)OC3=O
Standard InChI: InChI=1S/C17H16O5/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)22-15(14)19/h5-7,18H,1-4H3
Standard InChI Key: HTIPWCMGJSDMSU-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H187 598 Activities
MCF7 126967 Activities
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KB 17409 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: Yes | 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: 300.31 | Molecular Weight (Monoisotopic): 300.0998 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 1.57 |
References
| 1. Seephonkai P, Pyne SG, Willis AC, Lie W.. (2013) Bioactive compounds from the roots of Strophioblachia fimbricalyx., 76 (7): [PMID:23806014] [10.1021/np400268d] |
Source
Source(1):