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SID4247882
ID: ALA1337800
Chembl Id: CHEMBL1337800
PubChem CID: 3242032
Max Phase: Preclinical
Molecular Formula: C19H16O6
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12
Standard InChI: InChI=1S/C19H16O6/c1-22-17(20)15-16(18(21)23-2)25-19(24-15)13-9-5-3-7-11(13)12-8-4-6-10-14(12)19/h3-10,15-16H,1-2H3
Standard InChI Key: ZMWYEJCWZYKYJY-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 340.33 | Molecular Weight (Monoisotopic): 340.0947 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.27 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
