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ID: ALA4287819
Max Phase: Preclinical
Molecular Formula: C26H21NO6
Molecular Weight: 443.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1
Standard InChI: InChI=1S/C26H21NO6/c1-31-21-8-2-17(3-9-21)4-13-24(28)18-5-10-22(11-6-18)32-16-25(29)27-20-7-12-23-19(14-20)15-33-26(23)30/h2-14H,15-16H2,1H3,(H,27,29)/b13-4+
Standard InChI Key: ASZAWGVSVIPAKR-YIXHJXPBSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
DU-145 (51482 Activities)
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U-87 MG (3946 Activities)
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PBMC (10003 Activities)
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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
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Associated Targets(non-human)
NIH3T3 (5395 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 443.46 | Molecular Weight (Monoisotopic): 443.1369 | AlogP: 4.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -0.60 |
References
| 1. Shah CP, Kharkar PS.. (2018) Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents., 158 [PMID:30223117] [10.1016/j.ejmech.2018.09.016] |
| 2. 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):