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ID: ALA1413910
Max Phase: Preclinical
Molecular Formula: C18H12O4
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-6844
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1
Standard InChI: InChI=1S/C18H12O4/c19-14-11-15(12-7-3-1-4-8-12)22-18(21)16(14)17(20)13-9-5-2-6-10-13/h1-11,16H
Standard InChI Key: PWKVTTYAAUTDHI-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Acinetobacter baumannii (41033 Activities)
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Candida albicans (78123 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Cryptococcus neoformans (21258 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: 292.29 | Molecular Weight (Monoisotopic): 292.0736 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: 0.41 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
| 4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(3):