| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4464702
Max Phase: Preclinical
Molecular Formula: C26H32N2O6
Molecular Weight: 468.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1
Standard InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-13-11-27(12-14-28)19-8-6-7-18(15-19)9-10-21(29)24-22(30)16-20(32-4)17-23(24)33-5/h6-10,15-17,30H,11-14H2,1-5H3/b10-9+
Standard InChI Key: JWNYYLTWLQRQSN-MDZDMXLPSA-N
Associated Targets(Human)
ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
MCF7-DOX (137 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 |
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Properties
| Molecular Weight: 468.55 | Molecular Weight (Monoisotopic): 468.2260 | AlogP: 4.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 3.19 | CX LogP: 4.78 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.32 |
References
| 1. Yin H, Dong J, Cai Y, Shi X, Wang H, Liu G, Tang Y, Liu J, Ma L.. (2019) Design, synthesis and biological evaluation of chalcones as reversers of P-glycoprotein-mediated multidrug resistance., 180 [PMID:31325783] [10.1016/j.ejmech.2019.05.053] |
Source
Source(1):