| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4462087
Max Phase: Preclinical
Molecular Formula: C23H28N2O4
Molecular Weight: 396.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O
Standard InChI: InChI=1S/C23H28N2O4/c1-4-18-20(28-2)15-21(29-3)22(23(18)27)19(26)9-8-16-6-5-7-17(14-16)25-12-10-24-11-13-25/h5-9,14-15,24,27H,4,10-13H2,1-3H3/b9-8+
Standard InChI Key: KHQMQWXGMJHNEF-CMDGGOBGSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 396.49 | Molecular Weight (Monoisotopic): 396.2049 | AlogP: 3.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.03 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.49 | CX Basic pKa: 8.80 | CX LogP: 3.41 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 0.25 |
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):