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ID: ALA1456035
Max Phase: Preclinical
Molecular Formula: C13H10Cl3NO2
Molecular Weight: 318.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12
Standard InChI: InChI=1S/C13H10Cl3NO2/c14-7-4-8(15)12-9(10(7)16)5-2-1-3-6(5)11(17-12)13(18)19/h1-2,4-6,11,17H,3H2,(H,18,19)
Standard InChI Key: QPPYVZSFUYPJIJ-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock 70 kDa protein 1 164 Activities
Protein-tyrosine phosphatase LC-PTP 886 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Heat shock cognate 71 kDa protein 193 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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DNA (cytosine-5)-methyltransferase 1 978 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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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Caspase-7 3146 Activities
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Caspase-8 1006 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Caspase-6 1213 Activities
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Eyes absent homolog 2 5884 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 318.59 | Molecular Weight (Monoisotopic): 316.9777 | AlogP: 4.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: 0.16 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):