|
1 hit(s) found in 0.05 seconds
Search term: MXVKWOJVOHACHK-UHFFFAOYAD
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
2812228
|
|
Empirical Formula: |
C29H28N2O2S2
|
|
Molecular Weight: |
500.6748
|
|
Nominal Mass: |
500
Da
|
|
Average Mass: |
500.6748
Da
|
|
Monoisotopic Mass: |
500.159218
Da
|
|
|
|
Systematic Name: |
N-benzyl-4-[5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-phenyl-butanamide
|
|
SMILES: |
S=C1SC(C(=O)N1CCCC(=O)N(c2ccccc2)Cc3ccccc3)=Cc4ccc(cc4)CC
|
|
InChI: |
InChI=1/C29H28N2O2S2/c1-2-22-15-17-23(18-16-22)20-26-28(33)30(29(34)35-26)19-9-14-27(32)31(25-12-7-4-8-13-25)21-24-10-5-3-6-11-24/h3-8,10-13,15-18,20H,2,9,14,19,21H2,1H3
|
|
InChIKey: |
MXVKWOJVOHACHK-UHFFFAOYAD
|
|
Std. InChI: |
InChI=1S/C29H28N2O2S2/c1-2-22-15-17-23(18-16-22)20-26-28(33)30(29(34)35-26)19-9-14-27(32)31(25-12-7-4-8-13-25)21-24-10-5-3-6-11-24/h3-8,10-13,15-18,20H,2,9,14,19,21H2,1H3
|
|
Std. InChIKey: |
MXVKWOJVOHACHK-UHFFFAOYSA-N
|
|
ACD/LogP: |
5.87
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
5.87
|
ACD/LogD (pH 7.4): |
5.87
|
|
ACD/BCF (pH 5.5): |
17162.78
|
ACD/BCF (pH 7.4): |
17162.95
|
|
ACD/KOC (pH 5.5): |
37385.55
|
ACD/KOC (pH 7.4): |
37385.93
|
|
#H bond acceptors: |
4
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
9
|
Polar Surface Area: |
98.01
Å2
|
|
Index of Refraction: |
1.688
|
Molar Refractivity: |
147.87
cm3
|
|
Molar Volume: |
387.5
cm3
|
Polarizability: |
58.62
10-24cm3
|
|
Surface Tension: |
66.4
dyne/cm
|
Density: |
1.29
g/cm3
|
|
Flash Point: |
354
°C
|
Enthalpy of Vaporization: |
97.37
kJ/mol
|
|
Boiling Point: |
661.8
°C at 760 mmHg
|
Vapour Pressure: |
2.2E-17
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 13, 14, 0, 4, 23, 4, 1, 0, 1, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| 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 |
| 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|