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ID: ALA1309685
Max Phase: Preclinical
Molecular Formula: C31H29NO7
Molecular Weight: 527.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C31H29NO7/c1-35-25-17-26(36-2)30-22(19-8-4-3-5-9-19)16-28(34)39-31(30)29(25)21(15-27(33)32-12-6-7-13-32)20-10-11-23-24(14-20)38-18-37-23/h3-5,8-11,14,16-17,21H,6-7,12-13,15,18H2,1-2H3
Standard InChI Key: TVEPKCACBQNJDB-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA polymerase beta 23632 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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 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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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Parathyroid hormone receptor 47172 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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ATP-dependent Clp protease proteolytic subunit 20705 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: 527.57 | Molecular Weight (Monoisotopic): 527.1944 | AlogP: 5.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 0.08 |
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):