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ID: ALA1723511
Max Phase: Preclinical
Molecular Formula: C24H14O7
Molecular Weight: 414.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
Standard InChI: InChI=1S/C24H14O7/c25-16-9-7-13-19(12-5-1-3-11-4-2-6-15(18(11)12)24(29)30)14-8-10-17(26)21(28)23(14)31-22(13)20(16)27/h1-10,25,27-28H,(H,29,30)
Standard InChI Key: NYLLADZYPUKUTH-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 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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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 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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Rac GTPase-activating protein 1 2057 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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DNA polymerase eta 21678 Activities
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Phospholipase C-gamma-1 184 Activities
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Phospholipase C-beta-3 157 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Eyes absent homolog 2 5884 Activities
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Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 71 Activities
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Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Phosphoglycerate kinase 480 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 414.37 | Molecular Weight (Monoisotopic): 414.0740 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 128.20 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 2.19 | CX LogP: 3.28 | CX LogD: -0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: 0.83 |
References
| 1. PubChem BioAssay data set, |
| 2. (2010) Compositions and methods for inhibiting g protein signaling, |
| 3. Li J, Ge Y, Huang JX, Strømgaard K, Zhang X, Xiong XF.. (2020) Heterotrimeric G Proteins as Therapeutic Targets in Drug Discovery., 63 (10): [PMID:31841625] [10.1021/acs.jmedchem.9b01452] |
Source
Source(3):