General Information of the Compound
| Compound ID |
CP0902561
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| Compound Name |
(R)-2-((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-(4-(benzyloxy)-3,5-dicyclopentylphenyl)propanoic acid
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| Formula |
C87H132N22O17
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| Molecular Weight |
1758.15
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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](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
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| InChI |
InChI=1S/C87H132N22O17/c1-4-5-26-62(83(122)109-40-19-32-70(109)82(121)105-66(85(124)125)44-53-42-57(54-22-9-10-23-54)73(58(43-53)55-24-11-12-25-55)126-49-52-20-7-6-8-21-52)102-80(119)68-30-17-38-107(68)72(112)47-96-74(113)59(27-13-14-35-88)99-78(117)65(45-56-46-93-50-97-56)104-79(118)67(48-110)106-77(116)64(41-51(2)3)103-75(114)60(28-15-36-94-86(89)90)100-81(120)69-31-18-39-108(69)84(123)63(29-16-37-95-87(91)92)101-76(115)61-33-34-71(111)98-61/h6-8,20-21,42-43,46,50-51,54-55,59-70,110H,4-5,9-19,22-41,44-45,47-49,88H2,1-3H3,(H,93,97)(H,96,113)(H,98,111)(H,99,117)(H,100,120)(H,101,115)(H,102,119)(H,103,114)(H,104,118)(H,105,121)(H,106,116)(H,124,125)(H4,89,90,94)(H4,91,92,95)/t59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-/m0/s1
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| InChIKey |
OEIQZOOOTUDSSF-GSLMAQGVSA-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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| ChEMBL ID | |||||||||||||||||||
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