General Information of the Compound
| Compound ID |
CP0878717
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14S)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-14-(naphthalen-2-ylmethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C94H125N21O21S2
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| Molecular Weight |
1949.294
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C94H125N21O21S2/c1-49(116)76(112-81(125)64(33-35-72(96)119)105-89(133)77(93(6,7)137)114-86(130)67(103-51(3)118)43-53-25-29-55-18-10-12-20-57(55)40-53)88(132)109-70(45-59-48-102-62-23-15-14-22-61(59)62)84(128)104-65(34-36-73(97)120)82(126)113-78(94(8,9)138)90(134)110-68(42-52-27-31-60(32-28-52)136-39-37-95)83(127)107-69(44-54-26-30-56-19-11-13-21-58(56)41-54)87(131)115-92(4,5)91(135)111-63(24-16-17-38-101-50(2)117)80(124)108-71(47-75(99)122)85(129)106-66(79(100)123)46-74(98)121/h10-15,18-23,25-32,40-41,48-49,63-71,76-78,102,116,137-138H,16-17,24,33-39,42-47,95H2,1-9H3,(H2,96,119)(H2,97,120)(H2,98,121)(H2,99,122)(H2,100,123)(H,101,117)(H,103,118)(H,104,128)(H,105,133)(H,106,129)(H,107,127)(H,108,124)(H,109,132)(H,110,134)(H,111,135)(H,112,125)(H,113,126)(H,114,130)(H,115,131)/t49-,63+,64+,65+,66+,67+,68+,69+,70+,71+,76+,77-,78-/m1/s1
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| InChIKey |
IMJRFDNTWOTIIV-QUCYULIMSA-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