General Information of the Compound
| Compound ID |
CP0823383
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| Compound Name |
(5S,8S,11S,14S,17S,20R,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-14,26-bis((1H-indol-3-yl)methyl)-1-amino-29-((S)-2-((R)-2-amino-3-mercaptopropanamido)propanamido)-5-benzyl-17-(4-hydroxybenzyl)-8-((R)-1-hydroxyethyl)-23-isopropyl-20-(mercaptomethyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,9,12,15,18,21,24,27-nonaazahentriacontan-31-oic acid
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| Structure |
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| Formula |
C70H87N17O16S2
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| Molecular Weight |
1486.703
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C70H87N17O16S2/c1-35(2)58(86-66(99)52(25-41-29-75-48-17-11-9-15-45(41)48)82-65(98)54(27-57(91)92)79-60(93)36(3)78-61(94)46(71)32-104)69(102)85-55(33-105)68(101)80-50(23-39-18-20-43(89)21-19-39)63(96)81-51(24-40-28-74-47-16-10-8-14-44(40)47)64(97)83-53(26-42-30-73-34-77-42)67(100)87-59(37(4)88)70(103)84-49(62(95)76-31-56(72)90)22-38-12-6-5-7-13-38/h5-21,28-30,34-37,46,49-55,58-59,74-75,88-89,104-105H,22-27,31-33,71H2,1-4H3,(H2,72,90)(H,73,77)(H,76,95)(H,78,94)(H,79,93)(H,80,101)(H,81,96)(H,82,98)(H,83,97)(H,84,103)(H,85,102)(H,86,99)(H,87,100)(H,91,92)/t36-,37+,46-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
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| InChIKey |
ZQNVHGHPRUTARG-AJNCOFRLSA-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