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1 hit(s) found in 0.08 seconds
Search term: JLJSCNBBZZHROK-UHFFFAOYAX
Found by InChIKey (full match)
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ChemSpider ID: |
3324166
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Empirical Formula: |
C31H29FN2O6
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Molecular Weight: |
544.5702
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Nominal Mass: |
544
Da
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Average Mass: |
544.5702
Da
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Monoisotopic Mass: |
544.200965
Da
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Systematic Name: |
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxo-ethyl]-N-sec-butyl-1,3-benzodioxole-5-carboxamide
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SMILES: |
O=C/1c5ccccc5O\C=C\1CN(C(=O)CN(C(=O)c2ccc3OCOc3c2)C(C)CC)Cc4ccc(F)cc4
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InChI: |
InChI=1/C31H29FN2O6/c1-3-20(2)34(31(37)22-10-13-27-28(14-22)40-19-39-27)17-29(35)33(15-21-8-11-24(32)12-9-21)16-23-18-38-26-7-5-4-6-25(26)30(23)36/h4-14,18,20H,3,15-17,19H2,1-2H3
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InChIKey: |
JLJSCNBBZZHROK-UHFFFAOYAX
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Std. InChI: |
InChI=1S/C31H29FN2O6/c1-3-20(2)34(31(37)22-10-13-27-28(14-22)40-19-39-27)17-29(35)33(15-21-8-11-24(32)12-9-21)16-23-18-38-26-7-5-4-6-25(26)30(23)36/h4-14,18,20H,3,15-17,19H2,1-2H3
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Std. InChIKey: |
JLJSCNBBZZHROK-UHFFFAOYSA-N
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ACD/LogP: |
4.95
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
4.94
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ACD/LogD (pH 7.4): |
4.94
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ACD/BCF (pH 5.5): |
3373.26
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ACD/BCF (pH 7.4): |
3373.26
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ACD/KOC (pH 5.5): |
11667.35
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ACD/KOC (pH 7.4): |
11667.35
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#H bond acceptors: |
8
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#H bond donors: |
0
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#Freely Rotating Bonds: |
9
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Polar Surface Area: |
85.38
Å2
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Index of Refraction: |
1.612
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Molar Refractivity: |
144.55
cm3
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Molar Volume: |
415.7
cm3
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Polarizability: |
57.3
10-24cm3
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Surface Tension: |
53.8
dyne/cm
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Density: |
1.309
g/cm3
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Flash Point: |
391.7
°C
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Enthalpy of Vaporization: |
105.75
kJ/mol
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Boiling Point: |
724.1
°C at 760 mmHg
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Vapour Pressure: |
8.05E-21
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 10, 1, 0, 0, 0, 15, 11, 2, 0, 22, 5, 2, 0, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.07 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.02 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 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 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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