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ChemSpider ID: |
4493371
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Empirical Formula: |
C31H27ClN2O5S
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Molecular Weight: |
575.0745
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Nominal Mass: |
574
Da
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Average Mass: |
575.0745
Da
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Monoisotopic Mass: |
574.13292
Da
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Systematic Name: |
ethyl (2Z)-2-({4-[(2-chlorobenzyl)oxy]phenyl}methylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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SMILES: |
Clc1ccccc1COc2ccc(cc2)\C=C3/S\C4=N\C(=C(\C(=O)OCC)C(N4C3=O)c5ccc(OC)cc5)C
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InChI: |
InChI=1/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)21-11-15-23(37-3)16-12-21)29(35)26(40-31)17-20-9-13-24(14-10-20)39-18-22-7-5-6-8-25(22)32/h5-17,28H,4,18H2,1-3H3/b26-17-
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InChIKey: |
AFKYGUJFZFXZGV-ONUIUJJFBG
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Std. InChI: |
InChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)21-11-15-23(37-3)16-12-21)29(35)26(40-31)17-20-9-13-24(14-10-20)39-18-22-7-5-6-8-25(22)32/h5-17,28H,4,18H2,1-3H3/b26-17-
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Std. InChIKey: |
AFKYGUJFZFXZGV-ONUIUJJFSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
5678-68-2
[RN]
ethyl 2-{4-[(2-chlorobenzyl)oxy]benzylidene}-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 1, 0, 0, 0, 7, 12, 7, 2, 25, 3, 1, 0, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 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 | 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 |
| 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 | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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