General Information of the Compound
Compound ID |
CP0550175
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Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15S,18S,21S)-6-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-methyl-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]-3-hydroxypropanoic acid
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Structure |
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Formula |
C47H74N12O13S2
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Molecular Weight |
1079.314
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Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1
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InChI |
InChI=1S/C47H74N12O13S2/c1-24(2)16-32-41(66)52-26(5)38(63)53-31(9-7-15-51-47(48)49)40(65)59-37(45(70)57-35(19-60)46(71)72)23-74-21-29(62)20-73-22-36(58-39(64)30-8-6-14-50-30)44(69)55-33(17-25(3)4)42(67)56-34(43(68)54-32)18-27-10-12-28(61)13-11-27/h10-13,24-26,30-37,50,60-61H,6-9,14-23H2,1-5H3,(H,52,66)(H,53,63)(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,64)(H,59,65)(H,71,72)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1
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InChIKey |
RTKNZKHVHKEAIK-OKFTZIRFSA-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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PubChem ID |
Map of Molecular Bioactivity Related to the Compound
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