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1 hit(s) found in 0.05 seconds
Search term: RNTSDANIDLGPLQ-VQBVCDDFBV
Found by InChIKey (full match)
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ChemSpider ID: |
135708
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Empirical Formula: |
C27H28BrNO10
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Molecular Weight: |
606.4159
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Nominal Mass: |
605
Da
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Average Mass: |
606.4159
Da
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Monoisotopic Mass: |
605.089651
Da
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Systematic Name: |
(7S,9S)-9-acetyl-7-[(2R,3R,4R,5R,6S)-4-amino-3-bromo-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
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SMILES: |
O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C[C@@](O)(C(=O)C)C[C@@H]5O[C@@H]4O[C@H]([C@H](O)[C@@H](N)[C@H]4Br)C
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InChI: |
InChI=1/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14-,19+,20-,21-,26-,27-/m0/s1
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InChIKey: |
RNTSDANIDLGPLQ-VQBVCDDFBV
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Std. InChI: |
InChI=1S/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14-,19+,20-,21-,26-,27-/m0/s1
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Std. InChIKey: |
RNTSDANIDLGPLQ-VQBVCDDFSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2-bromo-2,3,6-trideoxy-alpha-L-mannopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-
155029-34-8
[RN]
2'-BROMO-4'-EPIDAUNORUBICIN
DM8
WP401
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ACD/LogP: |
3.97
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
1.93
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ACD/LogD (pH 7.4): |
3.1
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ACD/BCF (pH 5.5): |
5.56
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ACD/BCF (pH 7.4): |
82.25
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ACD/KOC (pH 5.5): |
31.27
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ACD/KOC (pH 7.4): |
462.62
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#H bond acceptors: |
11
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#H bond donors: |
6
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#Freely Rotating Bonds: |
9
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Polar Surface Area: |
119.06
Å2
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Index of Refraction: |
1.708
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Molar Refractivity: |
137.68
cm3
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Molar Volume: |
353.1
cm3
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Polarizability: |
54.58
10-24cm3
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Surface Tension: |
90.3
dyne/cm
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Density: |
1.71
g/cm3
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Flash Point: |
439.8
°C
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Enthalpy of Vaporization: |
122.53
kJ/mol
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Boiling Point: |
803.7
°C at 760 mmHg
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Vapour Pressure: |
2.88E-27
mmHg at 25°C
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Descriptors:
0, 0, 3, 0, 0, 0, 0, 12, 0, 0, 4, 8, 11, 3, 8, 0, 14, 2, 1, 1, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 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 |
| 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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