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ChemSpider ID: |
2467237
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Empirical Formula: |
C31H40N4O6
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Molecular Weight: |
564.6725
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Nominal Mass: |
564
Da
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Average Mass: |
564.6725
Da
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Monoisotopic Mass: |
564.294785
Da
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Systematic Name: |
N-[1-(2,3-dimethoxyphenyl)-2-(1,1-dimethylpropylamino)-2-oxo-ethyl]-N-(2,5-dimethylphenyl)-N'-(5-methylisoxazol-3-yl)butanediamide
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SMILES: |
O=C(Nc1noc(c1)C)CCC(=O)N(c2cc(ccc2C)C)C(c3cccc(OC)c3OC)C(=O)NC(C)(C)CC
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InChI: |
InChI=1/C31H40N4O6/c1-9-31(5,6)33-30(38)28(22-11-10-12-24(39-7)29(22)40-8)35(23-17-19(2)13-14-20(23)3)27(37)16-15-26(36)32-25-18-21(4)41-34-25/h10-14,17-18,28H,9,15-16H2,1-8H3,(H,33,38)(H,32,34,36)
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InChIKey: |
DNTFFVWCQXNVHO-UHFFFAOYAR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
3.07
XLogP:
4.10
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
3.07
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ACD/LogD (pH 7.4): |
3.07
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ACD/BCF (pH 5.5): |
125.89
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ACD/BCF (pH 7.4): |
125.89
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ACD/KOC (pH 5.5): |
1108.64
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ACD/KOC (pH 7.4): |
1108.64
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#H bond acceptors: |
10
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#H bond donors: |
2
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
105.42
Å2
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Index of Refraction: |
1.579
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Molar Refractivity: |
157.8
cm3
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Molar Volume: |
474.3
cm3
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Polarizability: |
62.55
10-24cm3
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Surface Tension: |
47.4
dyne/cm
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Density: |
1.19
g/cm3
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Flash Point: |
444.2
°C
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Enthalpy of Vaporization: |
117.87
kJ/mol
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Boiling Point: |
810.8
°C at 760 mmHg
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Vapour Pressure: |
2.38E-26
mmHg at 25°C
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Descriptors:
0, 0, 0, 3, 0, 0, 0, 10, 1, 0, 0, 0, 25, 7, 6, 0, 17, 6, 3, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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