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ChemSpider ID: |
12252459
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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: |
diethyl 5-[[2-[2-(1,3-dioxoisoindolin-2-yl)-3-methyl-butanoyl]oxyacetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate
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SMILES: |
O=C(Nc1sc(c(C)c1C(=O)OCC)C(=O)OCC)COC(=O)C(C(C)C)N3C(=O)c2ccccc2C3=O
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InChI: |
InChI=1/C26H28N2O9S/c1-6-35-24(32)18-14(5)20(26(34)36-7-2)38-21(18)27-17(29)12-37-25(33)19(13(3)4)28-22(30)15-10-8-9-11-16(15)23(28)31/h8-11,13,19H,6-7,12H2,1-5H3,(H,27,29)
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InChIKey: |
CQXZDMYVDZYQQF-UHFFFAOYAO
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LogP: |
ACD/LogP:
6.84
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
6.84
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ACD/LogD (pH 7.4): |
6.84
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ACD/BCF (pH 5.5): |
93114.64
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ACD/BCF (pH 7.4): |
93101.15
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ACD/KOC (pH 5.5): |
125430.17
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ACD/KOC (pH 7.4): |
125412
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#H bond acceptors: |
11
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#H bond donors: |
1
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
173.62
Å2
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Index of Refraction: |
1.6
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Molar Refractivity: |
137
cm3
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Molar Volume: |
400
cm3
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Polarizability: |
54.31
10-24cm3
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Surface Tension: |
59
dyne/cm
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Density: |
1.361
g/cm3
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Flash Point: |
376.2
°C
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Enthalpy of Vaporization: |
102.27
kJ/mol
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Boiling Point: |
698.5
°C at 760 mmHg
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Vapour Pressure: |
2.33E-19
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 12, 3, 0, 0, 0, 17, 4, 6, 1, 14, 10, 4, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.02 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 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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