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ID: ALA1327774
Max Phase: Preclinical
Molecular Formula: C14H11NO7S
Molecular Weight: 337.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
Standard InChI: InChI=1S/C14H11NO7S/c16-12-6-5-8(7-10(12)14(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)
Standard InChI Key: DXBBXOCJMOGJNI-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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DNA polymerase beta 23632 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Fructose-bisphosphate aldolase 188 Activities
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Salicylate synthetase, Irp9 17 Activities
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P-protein 10 Activities
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Pseudomonas aeruginosa 123386 Activities
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Yersinia enterocolitica 166 Activities
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Escherichia coli 133304 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: 337.31 | Molecular Weight (Monoisotopic): 337.0256 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.00 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.42 | CX Basic pKa: | CX LogP: 2.12 | CX LogD: -4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Meneely KM, Luo Q, Riley AP, Taylor B, Roy A, Stein RL, Prisinzano TE, Lamb AL.. (2014) Expanding the results of a high throughput screen against an isochorismate-pyruvate lyase to enzymes of a similar scaffold or mechanism., 22 (21): [PMID:25282647] [10.1016/j.bmc.2014.09.010] |
Source
Source(2):