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ChemSpider ID: |
3351335
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Empirical Formula: |
C32H28ClFN2O7
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Molecular Weight: |
607.0253
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Nominal Mass: |
606
Da
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Average Mass: |
607.0253
Da
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Monoisotopic Mass: |
606.156907
Da
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Systematic Name: |
N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxo-chromen-3-yl)methyl]amino]-2-oxo-ethyl]-3-fluoro-N-(tetrahydrofuran-2-ylmethyl)benzamide
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SMILES: |
O=C(N(CC1OCCC1)CC(=O)N(CC\3=C\Oc2ccc(Cl)cc2C/3=O)Cc5ccc4OCOc4c5)c6cccc(F)c6
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InChI: |
InChI=1/C32H28ClFN2O7/c33-23-7-9-27-26(13-23)31(38)22(18-41-27)15-35(14-20-6-8-28-29(11-20)43-19-42-28)30(37)17-36(16-25-5-2-10-40-25)32(39)21-3-1-4-24(34)12-21/h1,3-4,6-9,11-13,18,25H,2,5,10,14-17,19H2
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InChIKey: |
AIMAUPVVFQRRHG-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C32H28ClFN2O7/c33-23-7-9-27-26(13-23)31(38)22(18-41-27)15-35(14-20-6-8-28-29(11-20)43-19-42-28)30(37)17-36(16-25-5-2-10-40-25)32(39)21-3-1-4-24(34)12-21/h1,3-4,6-9,11-13,18,25H,2,5,10,14-17,19H2
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Std. InChIKey: |
AIMAUPVVFQRRHG-UHFFFAOYSA-N
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 12, 1, 0, 0, 0, 12, 10, 5, 0, 22, 5, 2, 0, 0, 6, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.07 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 | ALR2, aldose reductase | 1ah3 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
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