ID: ALA115316
Chembl Id: CHEMBL115316
PubChem CID: 4183640
Max Phase: Preclinical
Molecular Formula: C21H20O9
Molecular Weight: 416.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
Standard InChI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
Standard InChI Key: KYQZWONCHDNPDP-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 416.38 | Molecular Weight (Monoisotopic): 416.1107 | AlogP: 0.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 149.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.96 | CX Basic pKa: ┄ | CX LogP: 0.46 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: 1.54 |
| 1. PubChem BioAssay data set, |
Source(1):
