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ID: ALA1390568
Max Phase: Preclinical
Molecular Formula: C31H31NO7
Molecular Weight: 529.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
Standard InChI: InChI=1S/C31H31NO7/c1-35-22-11-9-21(10-12-22)23(17-27(33)32-13-15-38-16-14-32)29-25(36-2)19-26(37-3)30-24(18-28(34)39-31(29)30)20-7-5-4-6-8-20/h4-12,18-19,23H,13-17H2,1-3H3
Standard InChI Key: YDXAUZSBJRMVPO-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Bloom syndrome protein 4248 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 acetyltransferase GCN5 14285 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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ELAV-like protein 1 119 Activities
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Associated Targets(non-human)
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: 529.59 | Molecular Weight (Monoisotopic): 529.2101 | AlogP: 4.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -0.17 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Nasti R, Rossi D, Amadio M, Pascale A, Unver MY, Hirsch AKH, Collina S.. (2017) Compounds Interfering with Embryonic Lethal Abnormal Vision (ELAV) Protein-RNA Complexes: An Avenue for Discovering New Drugs., 60 (20): [PMID:28587461] [10.1021/acs.jmedchem.6b01871] |
Source
Source(2):