|
1 hit(s) found in 0.05 seconds
Search term: HFJKDMCTYSDKKG-UHFFFAOYAZ
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3650474
|
|
Empirical Formula: |
C27H23BrN2O6S
|
|
Molecular Weight: |
583.4503
|
|
Nominal Mass: |
582
Da
|
|
Average Mass: |
583.4503
Da
|
|
Monoisotopic Mass: |
582.046011
Da
|
|
|
|
Systematic Name: |
allyl 2-[2-(3-bromophenyl)-3-[hydroxy-(4-methoxy-3-methyl-phenyl)methylene]-4,5-dioxo-pyrrolidin-1-yl]-4-methyl-thiazole-5-carboxylate
|
|
SMILES: |
Brc1cccc(c1)C3C(C(=O)C(=O)N3c2nc(c(s2)C(=O)OC\C=C)C)=C(O)c4ccc(OC)c(c4)C
|
|
InChI: |
InChI=1/C27H23BrN2O6S/c1-5-11-36-26(34)24-15(3)29-27(37-24)30-21(16-7-6-8-18(28)13-16)20(23(32)25(30)33)22(31)17-9-10-19(35-4)14(2)12-17/h5-10,12-13,21,31H,1,11H2,2-4H3
|
|
InChIKey: |
HFJKDMCTYSDKKG-UHFFFAOYAZ
|
|
Std. InChI: |
InChI=1S/C27H23BrN2O6S/c1-5-11-36-26(34)24-15(3)29-27(37-24)30-21(16-7-6-8-18(28)13-16)20(23(32)25(30)33)22(31)17-9-10-19(35-4)14(2)12-17/h5-10,12-13,21,31H,1,11H2,2-4H3
|
|
Std. InChIKey: |
HFJKDMCTYSDKKG-UHFFFAOYSA-N
|
|
ACD/LogP: |
6.42
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
6.39
|
ACD/LogD (pH 7.4): |
5.6
|
|
ACD/BCF (pH 5.5): |
41664.92
|
ACD/BCF (pH 7.4): |
6763.98
|
|
ACD/KOC (pH 5.5): |
69182.89
|
ACD/KOC (pH 7.4): |
11231.32
|
|
#H bond acceptors: |
8
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
9
|
Polar Surface Area: |
123.27
Å2
|
|
Index of Refraction: |
1.653
|
Molar Refractivity: |
143.24
cm3
|
|
Molar Volume: |
391.2
cm3
|
Polarizability: |
56.78
10-24cm3
|
|
Surface Tension: |
61
dyne/cm
|
Density: |
1.491
g/cm3
|
|
Flash Point: |
390.6
°C
|
Enthalpy of Vaporization: |
110.74
kJ/mol
|
|
Boiling Point: |
722.2
°C at 760 mmHg
|
Vapour Pressure: |
6.82E-22
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 1, 0, 1, 2, 7, 7, 5, 4, 19, 5, 1, 0, 4, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| 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 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
|
|