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ID: ALA1532491
Max Phase: Preclinical
Molecular Formula: C25H14O7
Molecular Weight: 426.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21
Standard InChI: InChI=1S/C25H14O7/c26-12-9-10-13-18(11-12)30-23-15-6-2-4-8-17(15)32-25(29)21(23)19(13)20-22(27)14-5-1-3-7-16(14)31-24(20)28/h1-11,19,26-27H/t19-/m1/s1
Standard InChI Key: AFUYGYGEPFCEIX-LJQANCHMSA-N
Associated Targets(Human)
Relaxin receptor 1 6345 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Prion protein 409 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Nonstructural protein 1 33327 Activities
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6-phospho-1-fructokinase 7870 Activities
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Vero 26788 Activities
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Dengue virus type 2 NS3 protein 2214 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: 426.38 | Molecular Weight (Monoisotopic): 426.0740 | AlogP: 4.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.11 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.01 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 0.63 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: 0.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):