General Information of the Compound
| Compound ID |
CP0912532
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| Compound Name |
(R)-2-((R)-2-(2-((4R,7S,10S,13R)-10-((1H-indol-3-yl)methyl)-13-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-7-(4-chlorobenzyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamido)acetamido)-5-guanidinopentanamido)-5-guanidinopentanoic acid
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| Structure |
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| Formula |
C51H68ClN15O10S2
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| Molecular Weight |
1150.787
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C51H68ClN15O10S2/c1-26-17-31(68)18-27(2)33(26)21-34(53)43(70)66-41-25-79-78-24-40(44(71)61-23-42(69)62-36(9-5-15-58-50(54)55)45(72)63-37(49(76)77)10-6-16-59-51(56)57)67-46(73)38(19-28-11-13-30(52)14-12-28)64-47(74)39(65-48(41)75)20-29-22-60-35-8-4-3-7-32(29)35/h3-4,7-8,11-14,17-18,22,34,36-41,60,68H,5-6,9-10,15-16,19-21,23-25,53H2,1-2H3,(H,61,71)(H,62,69)(H,63,72)(H,64,74)(H,65,75)(H,66,70)(H,67,73)(H,76,77)(H4,54,55,58)(H4,56,57,59)/t34-,36+,37+,38-,39-,40-,41-/m0/s1
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| InChIKey |
JBVPOLBOSKNBGA-IDPGMKSWSA-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