General Information of the Compound
| Compound ID |
CP0955245
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C55H85N15O12S
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| Molecular Weight |
1180.445
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| Canonical SMILES |
CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)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/C55H85N15O12S/c1-31(2)25-37(64-49(76)41-16-10-21-68(41)51(78)35(56)19-24-83-5)46(73)63-38(27-34-28-59-30-61-34)47(74)66-40(29-71)48(75)62-36(15-9-20-60-55(57)58)45(72)67-44(32(3)4)53(80)69-22-11-17-42(69)50(77)65-39(26-33-13-7-6-8-14-33)52(79)70-23-12-18-43(70)54(81)82/h6-8,13-14,28,30-32,35-44,71H,9-12,15-27,29,56H2,1-5H3,(H,59,61)(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,81,82)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
LDGJSPLAKBPBAK-BLDAPKAQSA-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