General Information of the Compound
| Compound ID |
CP0902558
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| Compound Name |
2-((S)-4-((S)-1-((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)hexanoyl)pyrrolidine-2-carboxamido)-3-oxo-4,5-dihydroazepino[3,4-b]indol-2(1H,3H,10H)-yl)acetic acid
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| Formula |
C77H115N23O17
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| Molecular Weight |
1634.911
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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)N1CCC[C@H]1C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)O)C1=O
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| InChI |
InChI=1S/C77H115N23O17/c1-4-5-17-52(74(116)100-33-14-23-60(100)72(114)95-56-36-48-45(39-97(73(56)115)40-63(104)105)25-24-44-15-6-7-16-47(44)48)92-70(112)58-21-12-31-98(58)62(103)38-86-64(106)49(18-8-9-28-78)89-68(110)55(35-46-37-83-42-87-46)94-69(111)57(41-101)96-67(109)54(34-43(2)3)93-65(107)50(19-10-29-84-76(79)80)90-71(113)59-22-13-32-99(59)75(117)53(20-11-30-85-77(81)82)91-66(108)51-26-27-61(102)88-51/h6-7,15-16,24-25,37,42-43,49-60,101H,4-5,8-14,17-23,26-36,38-41,78H2,1-3H3,(H,83,87)(H,86,106)(H,88,102)(H,89,110)(H,90,113)(H,91,108)(H,92,112)(H,93,107)(H,94,111)(H,95,114)(H,96,109)(H,104,105)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
YOIZCAGBRKIWPJ-DUUIKECUSA-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