General Information of the Compound
| Compound ID |
CP0959037
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| Compound Name |
(S)-1-((S)-2-((S)-1-((2S,5S,8S,11S,14S)-11-((1H-imidazol-5-yl)methyl)-14-amino-5-(3-guanidinopropyl)-8-(hydroxymethyl)-2-isopropyl-16-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C45H69N13O10
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| Molecular Weight |
952.128
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C45H69N13O10/c1-25(2)19-29(46)37(60)53-31(21-28-22-49-24-51-28)39(62)55-33(23-59)40(63)52-30(13-8-16-50-45(47)48)38(61)56-36(26(3)4)43(66)57-17-9-14-34(57)41(64)54-32(20-27-11-6-5-7-12-27)42(65)58-18-10-15-35(58)44(67)68/h5-7,11-12,22,24-26,29-36,59H,8-10,13-21,23,46H2,1-4H3,(H,49,51)(H,52,63)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,67,68)(H4,47,48,50)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
FMYVVZDAVLJCHI-VTGDPKQBSA-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