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ID: ALA2420090
Max Phase: Preclinical
Molecular Formula: C21H16O4
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1
Standard InChI: InChI=1S/C21H16O4/c1-23-15-10-7-14(8-11-15)19-21(24-2)18(22)17-12-9-13-5-3-4-6-16(13)20(17)25-19/h3-12H,1-2H3
Standard InChI Key: UWRXWXCFKUNBPS-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Multidrug resistance-associated protein 1 2587 Activities
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ATP-binding cassette sub-family G member 2 4927 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: 332.36 | Molecular Weight (Monoisotopic): 332.1049 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.41 |
References
| 1. Juvale K, Stefan K, Wiese M.. (2013) Synthesis and biological evaluation of flavones and benzoflavones as inhibitors of BCRP/ABCG2., 67 [PMID:23851114] [10.1016/j.ejmech.2013.06.035] |
Source
Source(1):