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ID: ALA1313807
Max Phase: Preclinical
Molecular Formula: C22H17BrO5
Molecular Weight: 441.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
Standard InChI: InChI=1S/C22H17BrO5/c1-11-15(7-8-19(24)25)22(26)28-21-12(2)20-17(9-16(11)21)18(10-27-20)13-3-5-14(23)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)
Standard InChI Key: XZBVNZSCZGJTMA-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Lysine-specific demethylase 4A 52245 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 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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Small ubiquitin-related modifier 1 633 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 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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Flap endonuclease 1 12055 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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Staphylococcus aureus 210822 Activities
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Serratia marcescens 3237 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Envelope glycoprotein gp160 755 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Vero 26788 Activities
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Molecule Features
| Natural Product: Yes | 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: 441.28 | Molecular Weight (Monoisotopic): 440.0259 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.65 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.64 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.14 |
References
| 1. PubChem BioAssay data set, |
| 2. Cheng TJ, Wu YT, Yang ST, Lo KH, Chen SK, Chen YH, Huang WI, Yuan CH, Guo CW, Huang LY, Chen KT, Shih HW, Cheng YS, Cheng WC, Wong CH.. (2010) High-throughput identification of antibacterials against methicillin-resistant Staphylococcus aureus (MRSA) and the transglycosylase., 18 (24): [PMID:21075637] [10.1016/j.bmc.2010.10.036] |
Source
Source(2):