General Information of the Compound
| Compound ID |
CP0765197
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| Compound Name |
(R)-2-((S)-4-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-3-oxo-4,5-dihydroazepino[3,4-b]indol-2(1H,3H,10H)-yl)-3-phenylpropanoic acid
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| Formula |
C77H113N23O16
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| Molecular Weight |
1616.896
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)O)C1=O
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| InChI |
InChI=1S/C77H113N23O16/c1-4-5-20-50(66(106)96-56-37-47-46-19-9-10-21-48(46)88-57(47)40-100(74(56)114)61(75(115)116)35-44-17-7-6-8-18-44)91-71(111)59-25-15-32-98(59)63(103)39-86-64(104)49(22-11-12-29-78)90-69(109)55(36-45-38-83-42-87-45)95-70(110)58(41-101)97-68(108)54(34-43(2)3)94-65(105)51(23-13-30-84-76(79)80)92-72(112)60-26-16-33-99(60)73(113)53(24-14-31-85-77(81)82)93-67(107)52-27-28-62(102)89-52/h6-10,17-19,21,38,42-43,49-56,58-61,88,101H,4-5,11-16,20,22-37,39-41,78H2,1-3H3,(H,83,87)(H,86,104)(H,89,102)(H,90,109)(H,91,111)(H,92,112)(H,93,107)(H,94,105)(H,95,110)(H,96,106)(H,97,108)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-,61+/m0/s1
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| InChIKey |
KXLOKYQKQCFLHK-UDPUCVFISA-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