|
1 hit(s) found in 0.08 seconds
Search term: KRBVDVIMTNKGQI-MSSQVLSGBZ
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
5159741
|
|
Empirical Formula: |
C48H48F3NO5
|
|
Molecular Weight: |
775.8936
|
|
Nominal Mass: |
775
Da
|
|
Average Mass: |
775.8936
Da
|
|
Monoisotopic Mass: |
775.348458
Da
|
|
|
|
Systematic Name: |
|
|
SMILES: |
FC(F)(F)c1cccc(c1)C(=O)c2cc6ccc2[C@@H]7CC[C@@](O)(CN(C(=O)Oc4cc3ccccc3cc4)Cc5ccccc5)[C@]7(CCC=C(C)CC[C@H](O)C6)C
|
|
InChI: |
InChI=1/C48H48F3NO5/c1-32-10-9-24-46(2)43(41-22-18-34(26-39(53)20-17-32)27-42(41)44(54)37-15-8-16-38(28-37)48(49,50)51)23-25-47(46,56)31-52(30-33-11-4-3-5-12-33)45(55)57-40-21-19-35-13-6-7-14-36(35)29-40/h3-8,10-16,18-19,21-22,27-29,39,43,53,56H,9,17,20,23-26,30-31H2,1-2H3/t39-,43-,46-,47+/m0/s1
|
|
InChIKey: |
KRBVDVIMTNKGQI-MSSQVLSGBZ
|
|
Std. InChI: |
InChI=1S/C48H48F3NO5/c1-32-10-9-24-46(2)43(41-22-18-34(26-39(53)20-17-32)27-42(41)44(54)37-15-8-16-38(28-37)48(49,50)51)23-25-47(46,56)31-52(30-33-11-4-3-5-12-33)45(55)57-40-21-19-35-13-6-7-14-36(35)29-40/h3-8,10-16,18-19,21-22,27-29,39,43,53,56H,9,17,20,23-26,30-31H2,1-2H3/t39-,43-,46-,47+/m0/s1
|
|
Std. InChIKey: |
KRBVDVIMTNKGQI-MSSQVLSGSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
11.50
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
11.5
|
ACD/LogD (pH 7.4): |
11.5
|
|
ACD/BCF (pH 5.5): |
1000000
|
ACD/BCF (pH 7.4): |
1000000
|
|
ACD/KOC (pH 5.5): |
10000000
|
ACD/KOC (pH 7.4): |
10000000
|
|
#H bond acceptors: |
6
|
#H bond donors: |
2
|
|
#Freely Rotating Bonds: |
10
|
Polar Surface Area: |
65.07
Å2
|
|
Index of Refraction: |
1.602
|
Molar Refractivity: |
215.66
cm3
|
|
Molar Volume: |
628.6
cm3
|
Polarizability: |
85.49
10-24cm3
|
|
Surface Tension: |
47.9
dyne/cm
|
Density: |
1.234
g/cm3
|
|
Flash Point: |
481.7
°C
|
Enthalpy of Vaporization: |
132.91
kJ/mol
|
|
Boiling Point: |
872.9
°C at 760 mmHg
|
Vapour Pressure: |
1.43E-32
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 1, 0, 2, 4, 25, 19, 1, 1, 28, 3, 2, 1, 2, 9, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 | GR, glucocorticoid receptor | 1m2z | 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 |
| 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 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 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 |
| 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|