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ID: ALA1398194
Max Phase: Preclinical
Molecular Formula: C33H35NO8
Molecular Weight: 573.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
Standard InChI: InChI=1S/C33H35NO8/c1-37-24-19-25(38-2)31-23(20-11-7-6-8-12-20)18-29(36)42-33(31)30(24)22(17-28(35)34-13-9-10-14-34)21-15-26(39-3)32(41-5)27(16-21)40-4/h6-8,11-12,15-16,18-19,22H,9-10,13-14,17H2,1-5H3
Standard InChI Key: DUJFBAAKSXBINP-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Neuropeptide S receptor 15785 Activities
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DNA polymerase beta 23632 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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G-protein coupled receptor 55 1594 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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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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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 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)
Nuclear receptor ROR-gamma 89407 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: 573.64 | Molecular Weight (Monoisotopic): 573.2363 | AlogP: 5.65 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: 0.12 |
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):