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ChemSpider ID: |
3671682
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Empirical Formula: |
C30H30Cl2N2O5S
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Molecular Weight: |
601.5406
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Nominal Mass: |
600
Da
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Average Mass: |
601.5406
Da
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Monoisotopic Mass: |
600.125247
Da
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Systematic Name: |
prop-2-en-1-yl 2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(pentyloxy)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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SMILES: |
Clc1ccc(c(Cl)c1)C=C2S\C3=N\C(=C(\C(=O)OC\C=C)C(N3C2=O)c4ccc(OCCCCC)c(OC)c4)C
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InChI: |
InChI=1/C30H30Cl2N2O5S/c1-5-7-8-14-38-23-12-10-20(15-24(23)37-4)27-26(29(36)39-13-6-2)18(3)33-30-34(27)28(35)25(40-30)16-19-9-11-21(31)17-22(19)32/h6,9-12,15-17,27H,2,5,7-8,13-14H2,1,3-4H3
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InChIKey: |
VSHQYSKQWFADHB-UHFFFAOYAR
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Std. InChI: |
InChI=1S/C30H30Cl2N2O5S/c1-5-7-8-14-38-23-12-10-20(15-24(23)37-4)27-26(29(36)39-13-6-2)18(3)33-30-34(27)28(35)25(40-30)16-19-9-11-21(31)17-22(19)32/h6,9-12,15-17,27H,2,5,7-8,13-14H2,1,3-4H3
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Std. InChIKey: |
VSHQYSKQWFADHB-UHFFFAOYSA-N
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 1, 0, 0, 0, 13, 6, 7, 5, 19, 3, 1, 0, 4, 6, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.28 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| 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 | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
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