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1 hit(s) found in 0.08 seconds
Search term: AUAZUHUVGCNTJY
Found by InChIKey (skeleton match)
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ChemSpider ID: |
537487
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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: |
diethyl 2-benzyl-3-[[2-[3-(4-dimethylaminophenyl)-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-2-yl]acetyl]amino]butanedioate
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SMILES: |
O=C(OCC)C(Cc1ccccc1)C(C(=O)OCC)NC(=O)CN4C(=O)C2N(CCC2)C4c3ccc(N(C)C)cc3
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InChI: |
InChI=1/C31H40N4O6/c1-5-40-30(38)24(19-21-11-8-7-9-12-21)27(31(39)41-6-2)32-26(36)20-35-28(34-18-10-13-25(34)29(35)37)22-14-16-23(17-15-22)33(3)4/h7-9,11-12,14-17,24-25,27-28H,5-6,10,13,18-20H2,1-4H3,(H,32,36)
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InChIKey: |
AUAZUHUVGCNTJY-UHFFFAOYAR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Diethyl 2-benzyl-3-([(3-[4-(dimethylamino)phenyl]-1-oxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)acetyl]amino)succinate
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LogP: |
ACD/LogP:
5.06
XLogP:
3.40
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
4.99
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ACD/LogD (pH 7.4): |
5.06
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ACD/BCF (pH 5.5): |
3504.88
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ACD/BCF (pH 7.4): |
4095.79
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ACD/KOC (pH 5.5): |
11465.12
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ACD/KOC (pH 7.4): |
13398.1
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#H bond acceptors: |
10
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#H bond donors: |
1
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#Freely Rotating Bonds: |
14
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Polar Surface Area: |
99.7
Å2
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Index of Refraction: |
1.604
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Molar Refractivity: |
154.5
cm3
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Molar Volume: |
448.8
cm3
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Polarizability: |
61.25
10-24cm3
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Surface Tension: |
57.9
dyne/cm
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Density: |
1.25
g/cm3
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Flash Point: |
414.9
°C
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Enthalpy of Vaporization: |
111.03
kJ/mol
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Boiling Point: |
762.4
°C at 760 mmHg
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Vapour Pressure: |
3.82E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 9, 2, 0, 0, 0, 21, 9, 9, 0, 12, 8, 4, 1, 0, 0, 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 |
| 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 | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| 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 |
| 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 |
| 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
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