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ID: ALA1451483
Max Phase: Preclinical
Molecular Formula: C43H32O20
Molecular Weight: 868.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)
Standard InChI Key: ZEASWHWETFMWCV-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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GALK1 Tbio Galactokinase (959 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
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resT Telomere resolvase resT (23 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: 868.71 | Molecular Weight (Monoisotopic): 868.1487 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 351.12 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.50 | CX Basic pKa: 2.89 | CX LogP: 6.00 | CX LogD: 5.70 |
| Aromatic Rings: 6 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: 1.15 |
References
| 1. PubChem BioAssay data set, |
| 2. Lefas G, Chaconas G.. (2009) High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete., 53 (10): [PMID:19596868] [10.1128/aac.00529-09] |
Source
Source(2):