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1 hit(s) found in 0.12 seconds
Search term: WDWPWLHZELKPNG-UHFFFAOYAZ
Found by InChIKey (full match)
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ChemSpider ID: |
2804028
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Empirical Formula: |
C29H35BrN2O3
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Molecular Weight: |
539.5038
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Nominal Mass: |
538
Da
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Average Mass: |
539.5038
Da
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Monoisotopic Mass: |
538.183098
Da
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Systematic Name: |
2-[[1-(4-benzyloxy-2-bromo-5-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethyl-ethanamine
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SMILES: |
Brc2cc(OCc1ccccc1)c(OC)cc2C4c3c(cc(OCCN(CC)CC)cc3)CCN4
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InChI: |
InChI=1/C29H35BrN2O3/c1-4-32(5-2)15-16-34-23-11-12-24-22(17-23)13-14-31-29(24)25-18-27(33-3)28(19-26(25)30)35-20-21-9-7-6-8-10-21/h6-12,17-19,29,31H,4-5,13-16,20H2,1-3H3
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InChIKey: |
WDWPWLHZELKPNG-UHFFFAOYAZ
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Std. InChI: |
InChI=1S/C29H35BrN2O3/c1-4-32(5-2)15-16-34-23-11-12-24-22(17-23)13-14-31-29(24)25-18-27(33-3)28(19-26(25)30)35-20-21-9-7-6-8-10-21/h6-12,17-19,29,31H,4-5,13-16,20H2,1-3H3
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Std. InChIKey: |
WDWPWLHZELKPNG-UHFFFAOYSA-N
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ACD/LogP: |
6.07
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
1.97
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ACD/LogD (pH 7.4): |
3.04
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ACD/BCF (pH 5.5): |
1.95
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ACD/BCF (pH 7.4): |
22.67
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ACD/KOC (pH 5.5): |
3.85
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ACD/KOC (pH 7.4): |
44.91
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
34.17
Å2
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Index of Refraction: |
1.582
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Molar Refractivity: |
145.31
cm3
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Molar Volume: |
435.1
cm3
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Polarizability: |
57.6
10-24cm3
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Surface Tension: |
43.4
dyne/cm
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Density: |
1.239
g/cm3
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Flash Point: |
324.5
°C
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Enthalpy of Vaporization: |
90.99
kJ/mol
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Boiling Point: |
613
°C at 760 mmHg
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Vapour Pressure: |
5.79E-15
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 7, 0, 0, 0, 0, 8, 10, 16, 0, 18, 0, 0, 1, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
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