General Information of the Compound
| Compound ID |
CP0953912
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-3-carbamoyl-22-mercapto-18-(4-methoxybenzyl)-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 |
C80H111N19O20S2
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| Molecular Weight |
1723.015
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C80H111N19O20S2/c1-40(100)63(97-68(109)52(28-30-59(81)103)90-75(116)64(79(6,7)120)88-42(3)102)74(115)94-57(36-47-39-87-50-20-14-13-19-49(47)50)71(112)89-53(29-31-60(82)104)69(110)98-65(80(8,9)121)76(117)95-55(34-43-23-26-48(119-10)27-24-43)70(111)92-56(35-44-22-25-45-17-11-12-18-46(45)33-44)73(114)99-78(4,5)77(118)96-51(21-15-16-32-86-41(2)101)67(108)93-58(38-62(84)106)72(113)91-54(66(85)107)37-61(83)105/h11-14,17-20,22-27,33,39-40,51-58,63-65,87,100,120-121H,15-16,21,28-32,34-38H2,1-10H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H2,85,107)(H,86,101)(H,88,102)(H,89,112)(H,90,116)(H,91,113)(H,92,111)(H,93,108)(H,94,115)(H,95,117)(H,96,118)(H,97,109)(H,98,110)(H,99,114)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,63+,64-,65-/m1/s1
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| InChIKey |
PLWHCCLEGCBROD-UEJPKYANSA-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