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ID: ALA1600264
Max Phase: Preclinical
Molecular Formula: C15H13NO4
Molecular Weight: 271.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C15H13NO4/c1-16(13-7-3-2-6-12(13)15(18)19)14(17)9-8-11-5-4-10-20-11/h2-10H,1H3,(H,18,19)/b9-8+
Standard InChI Key: UQUZWWBPTZIMKC-CMDGGOBGSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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POLB Tchem DNA polymerase beta (23632 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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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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PYK Pyruvate kinase (6726 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 271.27 | Molecular Weight (Monoisotopic): 271.0845 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):