| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463976
Max Phase: Preclinical
Molecular Formula: C26H19NO7
Molecular Weight: 457.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc1
Standard InChI: InChI=1S/C26H19NO7/c1-31-18-9-6-15(7-10-18)24-25(23(29)20-4-2-3-5-21(20)34-24)32-14-22(28)27-17-8-11-19-16(12-17)13-33-26(19)30/h2-12H,13-14H2,1H3,(H,27,28)
Standard InChI Key: JZCMKTNTDCJBSS-UHFFFAOYSA-N
Associated Targets(Human)
ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 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 |
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Properties
| Molecular Weight: 457.44 | Molecular Weight (Monoisotopic): 457.1162 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.39 |
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] |
| 2. Ghobadi E, Ghanbarimasir Z, Emami S.. (2021) A review on the structures and biological activities of anti-Helicobacter pylori agents., 223 [PMID:34218084] [10.1016/j.ejmech.2021.113669] |
Source
Source(1):