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1 hit(s) found in 0.07 seconds
Search term: LSTFLQWHNXKGNP-UHFFFAOYAW
Found by InChIKey (full match)
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ChemSpider ID: |
3675484
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Empirical Formula: |
C27H31BrN2O5
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Molecular Weight: |
543.4494
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Nominal Mass: |
542
Da
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Average Mass: |
543.4494
Da
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Monoisotopic Mass: |
542.141627
Da
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Systematic Name: |
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxy-methylene]-1-(2-morpholinoethyl)pyrrolidine-2,3-dione
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SMILES: |
Brc1ccc(cc1)C3N(C(=O)C(=O)C3=C(O)c2cccc(OCCCC)c2)CCN4CCOCC4
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InChI: |
InChI=1/C27H31BrN2O5/c1-2-3-15-35-22-6-4-5-20(18-22)25(31)23-24(19-7-9-21(28)10-8-19)30(27(33)26(23)32)12-11-29-13-16-34-17-14-29/h4-10,18,24,31H,2-3,11-17H2,1H3
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InChIKey: |
LSTFLQWHNXKGNP-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C27H31BrN2O5/c1-2-3-15-35-22-6-4-5-20(18-22)25(31)23-24(19-7-9-21(28)10-8-19)30(27(33)26(23)32)12-11-29-13-16-34-17-14-29/h4-10,18,24,31H,2-3,11-17H2,1H3
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Std. InChIKey: |
LSTFLQWHNXKGNP-UHFFFAOYSA-N
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ACD/LogP: |
5.25
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
4.09
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ACD/LogD (pH 7.4): |
5.09
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ACD/BCF (pH 5.5): |
397.23
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ACD/BCF (pH 7.4): |
4016.01
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ACD/KOC (pH 5.5): |
1180.04
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ACD/KOC (pH 7.4): |
11930.23
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#H bond acceptors: |
7
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#H bond donors: |
1
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
68.31
Å2
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Index of Refraction: |
1.604
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Molar Refractivity: |
136.76
cm3
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Molar Volume: |
397.4
cm3
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Polarizability: |
54.21
10-24cm3
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Surface Tension: |
52
dyne/cm
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Density: |
1.367
g/cm3
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Flash Point: |
360.3
°C
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Enthalpy of Vaporization: |
103.73
kJ/mol
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Boiling Point: |
672.2
°C at 760 mmHg
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Vapour Pressure: |
5.51E-19
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 0, 0, 1, 2, 10, 8, 12, 0, 14, 3, 0, 0, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| 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 |
| 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 | 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
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