General Information of the Compound
| Compound ID |
CP0953635
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| Compound Name |
(2S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-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)octahydro-1H-indole-2-carboxylic acid
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| Formula |
C60H93N15O12
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| Molecular Weight |
1216.497
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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](Cc1cnc[nH]1)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)N1C2CCCCC2C[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C60H93N15O12/c1-6-7-19-39(61)56(83)73-25-14-22-46(73)54(81)69-41(27-34(2)3)51(78)68-42(30-38-31-64-33-66-38)52(79)71-44(32-76)53(80)67-40(20-13-24-65-60(62)63)50(77)72-49(35(4)5)58(85)74-26-15-23-47(74)55(82)70-43(28-36-16-9-8-10-17-36)57(84)75-45-21-12-11-18-37(45)29-48(75)59(86)87/h8-10,16-17,31,33-35,37,39-49,76H,6-7,11-15,18-30,32,61H2,1-5H3,(H,64,66)(H,67,80)(H,68,78)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,86,87)(H4,62,63,65)/t37?,39-,40-,41-,42-,43-,44-,45?,46-,47-,48-,49-/m0/s1
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| InChIKey |
FBQJKWKYADUIFB-MXEBGMNDSA-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