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ID: ALA1538718
Max Phase: Preclinical
Molecular Formula: C22H15BrN2O6S
Molecular Weight: 515.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
Standard InChI: InChI=1S/C22H15BrN2O6S/c1-28-16-6-4-12-17(18(16)29-2)21(27)31-19(12)25-22-24-14(9-32-22)13-8-10-7-11(23)3-5-15(10)30-20(13)26/h3-9,19H,1-2H3,(H,24,25)
Standard InChI Key: XPQARFFLJJCQBI-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HeLa (62764 Activities)
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HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 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: 515.34 | Molecular Weight (Monoisotopic): 513.9834 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.55 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):