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ChemSpider ID: |
3654815
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Empirical Formula: |
C41H34Cl2F5N3O6
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Molecular Weight: |
830.6232
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Nominal Mass: |
829
Da
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Average Mass: |
830.6232
Da
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Monoisotopic Mass: |
829.174482
Da
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Systematic Name: |
2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(pentafluorophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
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SMILES: |
Fc1c(F)c(F)c(F)c(F)c1N7C(=O)C8(Cl)CC2/C(=C\CC3C(=O)N(C(=O)C23)C5CCN(Cc4ccccc4)CC5)C(C=Cc6ccc(O)c(OC)c6)C8(Cl)C7=O
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InChI: |
InChI=1/C41H34Cl2F5N3O6/c1-57-28-17-20(8-12-27(28)52)7-11-26-23-9-10-24-29(37(54)50(36(24)53)22-13-15-49(16-14-22)19-21-5-3-2-4-6-21)25(23)18-40(42)38(55)51(39(56)41(26,40)43)35-33(47)31(45)30(44)32(46)34(35)48/h2-9,11-12,17,22,24-26,29,52H,10,13-16,18-19H2,1H3
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InChIKey: |
HZDAUCWSQGPBME-UHFFFAOYAG
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Std. InChI: |
InChI=1S/C41H34Cl2F5N3O6/c1-57-28-17-20(8-12-27(28)52)7-11-26-23-9-10-24-29(37(54)50(36(24)53)22-13-15-49(16-14-22)19-21-5-3-2-4-6-21)25(23)18-40(42)38(55)51(39(56)41(26,40)43)35-33(47)31(45)30(44)32(46)34(35)48/h2-9,11-12,17,22,24-26,29,52H,10,13-16,18-19H2,1H3
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Std. InChIKey: |
HZDAUCWSQGPBME-UHFFFAOYSA-N
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 1, 2, 17, 9, 3, 4, 19, 6, 4, 1, 4, 21, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
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