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ID: ALA1576702
Max Phase: Preclinical
Molecular Formula: C10H6O4
Molecular Weight: 190.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(O)c2c(O)cccc2C1=O
Standard InChI: InChI=1S/C10H6O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-4,11-12H
Standard InChI Key: AQMHLTLDUPBBEF-UHFFFAOYSA-N
Associated Targets(Human)
A2780 (11979 Activities)
HBL-100 (746 Activities)
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HeLa (62764 Activities)
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SW1573 (1008 Activities)
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T47D (39041 Activities)
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WiDr (1835 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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F2 Tclin Thrombin (11687 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Tp53 Cellular tumor antigen p53 (32 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: 190.15 | Molecular Weight (Monoisotopic): 190.0266 | AlogP: 1.06 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.89 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: 1.47 |
References
| 1. Bonifazi EL, Ríos-Luci C, León LG, Burton G, Padrón JM, Misico RI.. (2010) Antiproliferative activity of synthetic naphthoquinones related to lapachol. First synthesis of 5-hydroxylapachol., 18 (7): [PMID:20304655] [10.1016/j.bmc.2010.02.032] |
| 2. PubChem BioAssay data set, |
| 3. Pelageev DN, Dyshlovoy SA, Pokhilo ND, Denisenko VA, Borisova KL, Keller-von Amsberg G, Bokemeyer C, Fedorov SN, Honecker F, Anufriev VP.. (2014) Quinone-carbohydrate nonglucoside conjugates as a new type of cytotoxic agents: synthesis and determination of in vitro activity., 77 [PMID:24631733] [10.1016/j.ejmech.2014.03.006] |
Source
Source(2):