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ID: ALA1707291
Max Phase: Preclinical
Molecular Formula: C28H32O15
Molecular Weight: 608.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O
Standard InChI: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
Standard InChI Key: GZSOSUNBTXMUFQ-UHFFFAOYSA-N
Associated Targets(Human)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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Associated Targets(non-human)
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: 608.55 | Molecular Weight (Monoisotopic): 608.1741 | AlogP: -1.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 238.20 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: -0.44 | CX LogD: -0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.16 | Np Likeness Score: 1.78 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):