General Information of the Compound
| Compound ID |
CP0952058
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| Compound Name |
(S)-1-((S)-2-((S)-2-(1-((3S,6S,9S,12S)-3-((1H-imidazol-4-yl)methyl)-6-((1H-indol-3-yl)methyl)-12-(4-hydroxybenzyl)-9-(hydroxymethyl)-1,4,7,10-tetraoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11-tetraazatridecanamido)cyclopentanecarboxamido)-4-methylpentanamido)-5-guanidinopentanoyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C59H81N17O13
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| Molecular Weight |
1236.403
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C59H81N17O13/c1-32(2)23-41(50(82)69-40(11-7-21-64-58(61)62)56(88)76-22-8-12-46(76)55(87)66-29-47(60)79)74-57(89)59(19-5-6-20-59)75-54(86)42(24-33-13-15-36(78)16-14-33)70-53(85)45(30-77)73-51(83)43(25-34-27-65-38-10-4-3-9-37(34)38)71-52(84)44(26-35-28-63-31-67-35)72-49(81)39-17-18-48(80)68-39/h3-4,9-10,13-16,27-28,31-32,39-46,65,77-78H,5-8,11-12,17-26,29-30H2,1-2H3,(H2,60,79)(H,63,67)(H,66,87)(H,68,80)(H,69,82)(H,70,85)(H,71,84)(H,72,81)(H,73,83)(H,74,89)(H,75,86)(H4,61,62,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
VAFLNRINUNLKKQ-QVWIHFFISA-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