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ID: ALA1490701
Max Phase: Preclinical
Molecular Formula: C26H21NO4
Molecular Weight: 411.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1NC(C(=O)O)C1CC=CC21
Standard InChI: InChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)
Standard InChI Key: MCIYJCSAOJOHTR-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: 411.46 | Molecular Weight (Monoisotopic): 411.1471 | AlogP: 5.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.54 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):