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ID: ALA4540332
Max Phase: Preclinical
Molecular Formula: C29H23NO6
Molecular Weight: 481.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc1OC
Standard InChI: InChI=1S/C29H23NO6/c1-33-24-15-14-19(16-25(24)34-2)27-28(32)21-11-5-6-13-23(21)36-29(27)35-17-26(31)30-22-12-7-9-18-8-3-4-10-20(18)22/h3-16H,17H2,1-2H3,(H,30,31)
Standard InChI Key: XHPZUDHNRXYEOQ-UHFFFAOYSA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
P-glycoprotein 1 14716 Activities
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A2780 11979 Activities
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Associated Targets(non-human)
MDCK-II 565 Activities
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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 |
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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: 481.50 | Molecular Weight (Monoisotopic): 481.1525 | AlogP: 5.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.47 |
References
| 1. Silbermann K, Shah CP, Sahu NU, Juvale K, Stefan SM, Kharkar PS, Wiese M.. (2019) Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2., 164 [PMID:30594677] [10.1016/j.ejmech.2018.12.019] |
Source
Source(1):