General Information of the Compound
| Compound ID |
CP0543067
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| Compound Name |
(2R)-2-[[(2R)-2-[[2-[[(4R,7S,10S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10-benzyl-7-[(4-chlorophenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C47H63ClN14O10S2
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| Molecular Weight |
1083.696
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C47H63ClN14O10S2/c48-29-14-10-28(11-15-29)22-35-43(69)62-36(40(66)56-23-38(64)57-32(8-4-18-54-46(50)51)41(67)58-33(45(71)72)9-5-19-55-47(52)53)24-73-74-25-37(61-39(65)31(49)20-27-12-16-30(63)17-13-27)44(70)60-34(42(68)59-35)21-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-37,63H,4-5,8-9,18-25,49H2,(H,56,66)(H,57,64)(H,58,67)(H,59,68)(H,60,70)(H,61,65)(H,62,69)(H,71,72)(H4,50,51,54)(H4,52,53,55)/t31-,32+,33+,34-,35-,36-,37-/m0/s1
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| InChIKey |
BPZJXMVSIPIQND-SSYIFFNYSA-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