| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443803
Max Phase: Preclinical
Molecular Formula: C19H17ClO6
Molecular Weight: 376.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(Cl)c(O)c1)CO2
Standard InChI: InChI=1S/C19H17ClO6/c1-23-15-8-14-16(19(25-3)18(15)24-2)17(22)11(9-26-14)6-10-4-5-12(20)13(21)7-10/h4-8,21H,9H2,1-3H3/b11-6+
Standard InChI Key: CUXKMALDRBZKQY-IZZDOVSWSA-N
Associated Targets(Human)
Y79 (258 Activities)
ARPE-19 (321 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: Unknown | 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 |
|---|
Properties
| Molecular Weight: 376.79 | Molecular Weight (Monoisotopic): 376.0714 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 0.64 |
References
| 1. Schwikkard S, Whitmore H, Sishtla K, Sulaiman RS, Shetty T, Basavarajappa HD, Waller C, Alqahtani A, Frankemoelle L, Chapman A, Crouch N, Wetschnig W, Knirsch W, Andriantiana J, Mas-Claret E, Langat MK, Mulholland D, Corson TW.. (2019) The Antiangiogenic Activity of Naturally Occurring and Synthetic Homoisoflavonoids from the Hyacinthaceae ( sensu APGII)., 82 (5): [PMID:30951308] [10.1021/acs.jnatprod.8b00989] |
Source
Source(1):