General Information of the Compound
| Compound ID |
CP0505928
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(6R,9R,12S,15S)-15-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12-(2-methylpropyl)-3,7,10,13-tetraoxo-9-(pyridin-3-ylmethyl)-2,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-trien-6-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C63H79ClN14O14
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| Molecular Weight |
1291.862
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3cccnc3)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)cc2
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| InChI |
InChI=1S/C63H79ClN14O14/c1-6-43(69-36(5)79)55(84)73-46(27-37-13-17-41(64)18-14-37)58(87)75-48(30-40-11-8-24-67-33-40)60(89)76-49(31-53(81)82)61(90)71-44-21-22-52(80)70-42-19-15-38(16-20-42)28-50(63(92)78-25-9-12-51(78)62(91)68-35(4)54(65)83)77-57(86)45(26-34(2)3)72-59(88)47(74-56(44)85)29-39-10-7-23-66-32-39/h7-8,10-11,13-20,23-24,32-35,43-51H,6,9,12,21-22,25-31H2,1-5H3,(H2,65,83)(H,68,91)(H,69,79)(H,70,80)(H,71,90)(H,72,88)(H,73,84)(H,74,85)(H,75,87)(H,76,89)(H,77,86)(H,81,82)/t35-,43-,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1
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| InChIKey |
AXSNBGVNNQNRRU-YOXLSHQNSA-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