| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1529645
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N2O3
Molecular Weight: 403.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C20H16Cl2N2O3/c21-10-4-6-14(16(22)8-10)19(25)23-11-5-7-17-15(9-11)12-2-1-3-13(12)18(24-17)20(26)27/h1-2,4-9,12-13,18,24H,3H2,(H,23,25)(H,26,27)
Standard InChI Key: FXXMVOQVYPYDOI-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock 70 kDa protein 1 164 Activities
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Heat shock cognate 71 kDa protein 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 403.27 | Molecular Weight (Monoisotopic): 402.0538 | AlogP: 4.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.40 | CX Basic pKa: 4.39 | CX LogP: 3.53 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):