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ID: ALA1606543
Max Phase: Preclinical
Molecular Formula: C22H19NO6
Molecular Weight: 393.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
Standard InChI: InChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)
Standard InChI Key: RYNSFZVUENDLBC-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: 393.40 | Molecular Weight (Monoisotopic): 393.1212 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):