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ID: ALA1333824
Max Phase: Preclinical
Molecular Formula: C21H24O7
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
Standard InChI: InChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3
Standard InChI Key: ZRVYBMPHJCOKOU-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Zinc finger protein mex-5 1676 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| 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 |
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: 388.42 | Molecular Weight (Monoisotopic): 388.1522 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.97 | Molecular Species: | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: 1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):