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1 hit(s) found in 0.07 seconds
Search term: AJFXGYPGTPQZHU-UHFFFAOYAJ
Found by InChIKey (full match)
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ChemSpider ID: |
3327847
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Empirical Formula: |
C28H31BrN2O4S
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Molecular Weight: |
571.5257
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Nominal Mass: |
570
Da
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Average Mass: |
571.5257
Da
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Monoisotopic Mass: |
570.118782
Da
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Systematic Name: |
N-allyl-4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]amino]-2-oxo-ethyl]benzamide
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SMILES: |
Brc1ccc(cc1)C(=O)N(C\C=C)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc3sccc3C
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InChI: |
InChI=1/C28H31BrN2O4S/c1-5-14-31(28(33)22-7-9-23(29)10-8-22)19-27(32)30(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h5-11,13,16-17H,1,12,14-15,18-19H2,2-4H3
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InChIKey: |
AJFXGYPGTPQZHU-UHFFFAOYAJ
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Std. InChI: |
InChI=1S/C28H31BrN2O4S/c1-5-14-31(28(33)22-7-9-23(29)10-8-22)19-27(32)30(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h5-11,13,16-17H,1,12,14-15,18-19H2,2-4H3
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Std. InChIKey: |
AJFXGYPGTPQZHU-UHFFFAOYSA-N
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ACD/LogP: |
5.47
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
5.47
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ACD/LogD (pH 7.4): |
5.47
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ACD/BCF (pH 5.5): |
8477.44
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ACD/BCF (pH 7.4): |
8477.44
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ACD/KOC (pH 5.5): |
22565.36
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ACD/KOC (pH 7.4): |
22565.36
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#H bond acceptors: |
6
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#H bond donors: |
0
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#Freely Rotating Bonds: |
12
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Polar Surface Area: |
87.32
Å2
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Index of Refraction: |
1.602
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Molar Refractivity: |
149.13
cm3
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Molar Volume: |
434.5
cm3
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Polarizability: |
59.12
10-24cm3
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Surface Tension: |
48.2
dyne/cm
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Density: |
1.315
g/cm3
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Flash Point: |
380.3
°C
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Enthalpy of Vaporization: |
103.18
kJ/mol
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Boiling Point: |
705.2
°C at 760 mmHg
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Vapour Pressure: |
9.78E-20
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0, 13, 9, 6, 4, 17, 4, 2, 0, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 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 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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-2, cyclooxygenase-2 | 1cx2 | 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 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 |
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