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ID: ALA1492995
Max Phase: Preclinical
Molecular Formula: C20H11NO6
Molecular Weight: 361.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C20H11NO6/c22-17-14-3-1-2-12-13(20(26)27)8-9-15(16(12)14)18(23)21(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)(H,26,27)
Standard InChI Key: OGCKXYFATMHUQP-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Relaxin receptor 1 6345 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Relaxin receptor 2 377 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vasopressin V1b receptor 1301 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Caspase-6 1213 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 Activities
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Phosphoglycerate kinase 480 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: 361.31 | Molecular Weight (Monoisotopic): 361.0586 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.98 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: -3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):