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1 hit(s) found in 0.08 seconds
Search term: CMZYSJHIJMZJGI-JCMHNJIXBV
Found by InChIKey (full match)
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ChemSpider ID: |
1449908
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Empirical Formula: |
C26H29N5O2S2
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Molecular Weight: |
507.6708
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Nominal Mass: |
507
Da
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Average Mass: |
507.6708
Da
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Monoisotopic Mass: |
507.176265
Da
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Systematic Name: |
6-(4-benzylpiperazin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-thioxo-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
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SMILES: |
S=C1S/C(C(=O)N1CCC)=C\C=4/C(=C(/C#N)C(=O)N(C=4N3CCN(Cc2ccccc2)CC3)C)C
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InChI: |
InChI=1/C26H29N5O2S2/c1-4-10-31-25(33)22(35-26(31)34)15-20-18(2)21(16-27)24(32)28(3)23(20)30-13-11-29(12-14-30)17-19-8-6-5-7-9-19/h5-9,15H,4,10-14,17H2,1-3H3/b22-15-
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InChIKey: |
CMZYSJHIJMZJGI-JCMHNJIXBV
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Std. InChI: |
InChI=1S/C26H29N5O2S2/c1-4-10-31-25(33)22(35-26(31)34)15-20-18(2)21(16-27)24(32)28(3)23(20)30-13-11-29(12-14-30)17-19-8-6-5-7-9-19/h5-9,15H,4,10-14,17H2,1-3H3/b22-15-
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Std. InChIKey: |
CMZYSJHIJMZJGI-JCMHNJIXSA-N
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ACD/LogP: |
2.17
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
7
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#H bond donors: |
0
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
128.28
Å2
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Index of Refraction: |
1.696
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Molar Refractivity: |
142.65
cm3
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Molar Volume: |
370.6
cm3
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Polarizability: |
56.55
10-24cm3
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Surface Tension: |
73.4
dyne/cm
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Density: |
1.36
g/cm3
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Flash Point: |
271.1
°C
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Enthalpy of Vaporization: |
79.86
kJ/mol
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Boiling Point: |
524.7
°C at 760 mmHg
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Vapour Pressure: |
4.22E-11
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 17, 5, 6, 6, 17, 3, 0, 1, 1, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.50 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 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 |
| 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 |
| 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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