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ID: ALA1490134
Max Phase: Preclinical
Molecular Formula: C24H22N4O8S
Molecular Weight: 526.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C24H22N4O8S/c1-3-12-36-22-11-8-16(13-23(22)35-2)15-25-26-20-10-9-17(14-21(20)28(31)32)37(33,34)27-19-7-5-4-6-18(19)24(29)30/h3-11,13-15,26-27H,1,12H2,2H3,(H,29,30)
Standard InChI Key: PKMMWLYTDUYCLW-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
C-C chemokine receptor type 6 388 Activities
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Histone acetyltransferase GCN5 14285 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 Activities
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Beta-galactosidase 1278 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 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: 526.53 | Molecular Weight (Monoisotopic): 526.1158 | AlogP: 4.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 169.46 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 4.34 | CX LogP: 4.37 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):