General Information of the Compound
| Compound ID |
CP0048328
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| Compound Name |
(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-diphenyl-2-(tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C64H75N7O10
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| Molecular Weight |
1102.343
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1c2ccccc2CCc2ccccc12)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C64H75N7O10/c1-7-38(5)55(61(77)68-51(64(80)81)34-44-36-65-48-30-20-19-27-45(44)48)70-62(78)56(39(6)8-2)69-59(75)50(35-52(72)73)66-58(74)49(33-37(3)4)67-63(79)57(53(42-23-11-9-12-24-42)43-25-13-10-14-26-43)71-60(76)54-46-28-17-15-21-40(46)31-32-41-22-16-18-29-47(41)54/h9-30,36-39,49-51,53-57,65H,7-8,31-35H2,1-6H3,(H,66,74)(H,67,79)(H,68,77)(H,69,75)(H,70,78)(H,71,76)(H,72,73)(H,80,81)/t38-,39-,49-,50-,51-,55-,56-,57-/m0/s1
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| InChIKey |
YCMKLWNLPQHUNK-AUFHHPMTSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02085, Endothelin receptor type B
Protein ID: PT01783, Endothelin receptor type B