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1 hit(s) found in 0.06 seconds
Search term: RBDWNVKHYIYQPY-UHFFFAOYAO
Found by InChIKey (full match)
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ChemSpider ID: |
3892584
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Empirical Formula: |
C32H31BrN2O6
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Molecular Weight: |
619.5023
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Nominal Mass: |
618
Da
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Average Mass: |
619.5023
Da
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Monoisotopic Mass: |
618.136542
Da
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Systematic Name: |
1-(4-benzyloxy-3-methoxy-phenyl)-7-bromo-2-(3-morpholinopropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
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SMILES: |
Brc1cc2C(=O)\C6=C(/Oc2cc1)C(=O)N(CCCN3CCOCC3)C6c5ccc(OCc4ccccc4)c(OC)c5
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InChI: |
InChI=1/C32H31BrN2O6/c1-38-27-18-22(8-10-26(27)40-20-21-6-3-2-4-7-21)29-28-30(36)24-19-23(33)9-11-25(24)41-31(28)32(37)35(29)13-5-12-34-14-16-39-17-15-34/h2-4,6-11,18-19,29H,5,12-17,20H2,1H3
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InChIKey: |
RBDWNVKHYIYQPY-UHFFFAOYAO
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Std. InChI: |
InChI=1S/C32H31BrN2O6/c1-38-27-18-22(8-10-26(27)40-20-21-6-3-2-4-7-21)29-28-30(36)24-19-23(33)9-11-25(24)41-31(28)32(37)35(29)13-5-12-34-14-16-39-17-15-34/h2-4,6-11,18-19,29H,5,12-17,20H2,1H3
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Std. InChIKey: |
RBDWNVKHYIYQPY-UHFFFAOYSA-N
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ACD/LogP: |
4.79
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
2.77
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ACD/LogD (pH 7.4): |
4.4
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ACD/BCF (pH 5.5): |
24.42
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ACD/BCF (pH 7.4): |
1056.86
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ACD/KOC (pH 5.5): |
91.32
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ACD/KOC (pH 7.4): |
3952.36
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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: |
77.54
Å2
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Index of Refraction: |
1.679
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Molar Refractivity: |
156.97
cm3
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Molar Volume: |
415.5
cm3
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Polarizability: |
62.23
10-24cm3
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Surface Tension: |
67.7
dyne/cm
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Density: |
1.49
g/cm3
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Flash Point: |
415.7
°C
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Enthalpy of Vaporization: |
111.22
kJ/mol
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Boiling Point: |
763.7
°C at 760 mmHg
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Vapour Pressure: |
3.14E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 11, 1, 0, 0, 0, 5, 11, 15, 0, 23, 3, 0, 0, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 |
| 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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