General Information of the Compound
| Compound ID |
CP0261448
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| Compound Name |
(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N'-[6-oxo-6-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)hexyl]pentanediamide
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| Structure |
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| Formula |
C73H85ClFN11O9
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| Molecular Weight |
1315.002
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
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| InChI |
InChI=1S/C73H85ClFN11O9/c74-53-27-21-50(22-28-53)45-63(82-71(93)64(46-52-47-79-60-18-10-9-17-58(52)60)83-72(94)65-19-12-39-85(65)73(95)59(76)43-49-25-31-57(87)32-26-49)70(92)80-61(69(91)81-62(68(77)90)44-51-23-29-54(75)30-24-51)33-34-66(88)78-38-11-3-8-20-67(89)86(55-15-6-2-7-16-55)56-36-41-84(42-37-56)40-35-48-13-4-1-5-14-48/h1-2,4-7,9-10,13-18,21-32,47,56,59,61-65,79,87H,3,8,11-12,19-20,33-46,76H2,(H2,77,90)(H,78,88)(H,80,92)(H,81,91)(H,82,93)(H,83,94)/t59-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
UBIDQBXUAQEXHG-QXDQPINWSA-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