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ChemSpider ID: |
14827442
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Empirical Formula: |
C26H28N2O9S
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Molecular Weight: |
544.5735
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Nominal Mass: |
544
Da
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Average Mass: |
544.5735
Da
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Monoisotopic Mass: |
544.15155
Da
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Systematic Name: |
O3-[2-[4-(2-hydroxyethylsulfonyl)phenyl]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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SMILES: |
O=C(OCCc1ccc(cc1)S(=O)(=O)CCO)C=2C(/C(=C(/C)NC=2C)C(=O)OC)c3cccc(c3)N(=O)=O
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InChI: |
InChI=1/C26H28N2O9S/c1-16-22(25(30)36-3)24(19-5-4-6-20(15-19)28(32)33)23(17(2)27-16)26(31)37-13-11-18-7-9-21(10-8-18)38(34,35)14-12-29/h4-10,15,24,27,29H,11-14H2,1-3H3
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InChIKey: |
LLHIWUYOAIOLSY-UHFFFAOYAT
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LogP: |
ACD/LogP:
3.09
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
3.09
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ACD/LogD (pH 7.4): |
3.09
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ACD/BCF (pH 5.5): |
131.93
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ACD/BCF (pH 7.4): |
132.12
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ACD/KOC (pH 5.5): |
1145.98
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ACD/KOC (pH 7.4): |
1147.62
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#H bond acceptors: |
11
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#H bond donors: |
2
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
173.2
Å2
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Index of Refraction: |
1.59
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Molar Refractivity: |
136.88
cm3
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Molar Volume: |
405.2
cm3
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Polarizability: |
54.26
10-24cm3
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Surface Tension: |
53.9
dyne/cm
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Density: |
1.343
g/cm3
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Flash Point: |
407
°C
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Enthalpy of Vaporization: |
114.63
kJ/mol
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Boiling Point: |
749.4
°C at 760 mmHg
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Vapour Pressure: |
1.36E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 4, 6, 0, 1, 8, 11, 8, 7, 1, 15, 7, 2, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.04 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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