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1 hit(s) found in 0.05 seconds
Search term: CQIABTDTLVOVRJ-UHFFFAOYAW
Found by InChIKey (full match)
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ChemSpider ID: |
3693521
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Empirical Formula: |
C23H23N3O2S4
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Molecular Weight: |
501.7076
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Nominal Mass: |
501
Da
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Average Mass: |
501.7076
Da
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Monoisotopic Mass: |
501.067307
Da
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Systematic Name: |
5-[3-allyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-thiazolidin-2-ylidene]-2-cyclohexyl-3-thioxo-isothiazolidin-4-one
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SMILES: |
O=C3N(C(SC3=C1Sc2ccccc2N1C)=C4SN(C(=S)C4=O)C5CCCCC5)C\C=C
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InChI: |
InChI=1/C23H23N3O2S4/c1-3-13-25-20(28)19(22-24(2)15-11-7-8-12-16(15)30-22)31-23(25)18-17(27)21(29)26(32-18)14-9-5-4-6-10-14/h3,7-8,11-12,14H,1,4-6,9-10,13H2,2H3
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InChIKey: |
CQIABTDTLVOVRJ-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C23H23N3O2S4/c1-3-13-25-20(28)19(22-24(2)15-11-7-8-12-16(15)30-22)31-23(25)18-17(27)21(29)26(32-18)14-9-5-4-6-10-14/h3,7-8,11-12,14H,1,4-6,9-10,13H2,2H3
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Std. InChIKey: |
CQIABTDTLVOVRJ-UHFFFAOYSA-N
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ACD/LogP: |
3.72
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
3.72
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ACD/LogD (pH 7.4): |
3.72
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ACD/BCF (pH 5.5): |
396.34
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ACD/BCF (pH 7.4): |
396.34
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ACD/KOC (pH 5.5): |
2519.43
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ACD/KOC (pH 7.4): |
2519.43
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#H bond acceptors: |
5
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#H bond donors: |
0
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
151.85
Å2
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Index of Refraction: |
1.773
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Molar Refractivity: |
138.99
cm3
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Molar Volume: |
333.4
cm3
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Polarizability: |
55.1
10-24cm3
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Surface Tension: |
82.7
dyne/cm
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Density: |
1.5
g/cm3
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Flash Point: |
286
°C
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Enthalpy of Vaporization: |
82.91
kJ/mol
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Boiling Point: |
549.3
°C at 760 mmHg
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Vapour Pressure: |
4.07E-12
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 16, 4, 0, 7, 14, 1, 1, 3, 4, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.81 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.39 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.09 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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