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ID: ALA1608225
Max Phase: Preclinical
Molecular Formula: C13H11Cl2NO2
Molecular Weight: 284.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1Nc2cc(Cl)cc(Cl)c2C2C=CCC12
Standard InChI: InChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)
Standard InChI Key: CBCFDRNSQSSDPC-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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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 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: 284.14 | Molecular Weight (Monoisotopic): 283.0167 | AlogP: 3.53 | #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: 3.68 | CX Basic pKa: 0.24 | CX LogP: 3.10 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: 0.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):