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ID: ALA1888280
Max Phase: Preclinical
Molecular Formula: C11H6Cl2N2O3
Molecular Weight: 285.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
Standard InChI: InChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
Standard InChI Key: PAXANYFYBRBZOE-UHFFFAOYSA-N
Associated Targets(Human)
POLH Tchem DNA polymerase eta (21678 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Phosphoglycerate kinase, glycosomal (2184 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: 285.09 | Molecular Weight (Monoisotopic): 283.9755 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: -0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):