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OXOPURPUREINE
ID: ALA456295
Max Phase: Preclinical
Molecular Formula: C21H19NO6
Molecular Weight: 381.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Oxopurpureine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O
Standard InChI: InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
Standard InChI Key: AZTLZBDEFBJZQG-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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Cruzipain (33337 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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Plasmodium falciparum (966862 Activities)
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INS1 (2867 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 381.38 | Molecular Weight (Monoisotopic): 381.1212 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 1.02 |
References
| 1. Chang FR, Wei JL, Teng CM, Wu YC.. (1998) Antiplatelet aggregation constituents from Annona purpurea., 61 (12): [PMID:9868142] [10.1021/np9800046] |
| 2. PubChem BioAssay data set, |
Source
Source(2):