General Information of the Compound
| Compound ID |
CP0944659
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-indol-3-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)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 |
C61H90N14O12
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| Molecular Weight |
1211.477
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C61H90N14O12/c1-6-7-20-40(62)57(83)73-27-14-23-47(73)55(81)69-43(30-35(2)3)52(78)68-44(32-38-33-66-41-21-12-11-19-39(38)41)53(79)71-46(34-76)54(80)67-42(22-13-26-65-61(63)64)51(77)72-50(36(4)5)59(85)74-28-15-24-48(74)56(82)70-45(31-37-17-9-8-10-18-37)58(84)75-29-16-25-49(75)60(86)87/h8-12,17-19,21,33,35-36,40,42-50,66,76H,6-7,13-16,20,22-32,34,62H2,1-5H3,(H,67,80)(H,68,78)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,86,87)(H4,63,64,65)/t40-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
MLFJPZONMYYJKY-PFKWGYSNSA-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