| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4435080
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c(OC)c1
Standard InChI: InChI=1S/C21H24N2O3/c1-25-18-7-8-19(21(15-18)26-2)20(24)9-6-16-4-3-5-17(14-16)23-12-10-22-11-13-23/h3-9,14-15,22H,10-13H2,1-2H3/b9-6+
Standard InChI Key: OMYLBRKGEZTMGC-RMKNXTFCSA-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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 3.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 3.15 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.41 |
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):