General Information of the Compound
| Compound ID |
CP0910678
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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-dihydro-1H-naphtho[2,3-c]azepin-2(3H)-yl)acetic acid
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| Formula |
C75H114N24O17
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| Molecular Weight |
1623.888
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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([nH]c3ccccc23)CN(CC(=O)O)C1=O
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| InChI |
InChI=1S/C75H114N24O17/c1-4-5-16-49(72(115)99-31-14-23-58(99)70(113)94-53-34-44-43-15-6-7-17-45(43)86-54(44)37-96(71(53)114)38-61(103)104)91-68(111)56-21-12-29-97(56)60(102)36-84-62(105)46(18-8-9-26-76)88-66(109)52(33-42-35-81-40-85-42)93-67(110)55(39-100)95-65(108)51(32-41(2)3)92-63(106)47(19-10-27-82-74(77)78)89-69(112)57-22-13-30-98(57)73(116)50(20-11-28-83-75(79)80)90-64(107)48-24-25-59(101)87-48/h6-7,15,17,35,40-41,46-53,55-58,86,100H,4-5,8-14,16,18-34,36-39,76H2,1-3H3,(H,81,85)(H,84,105)(H,87,101)(H,88,109)(H,89,112)(H,90,107)(H,91,111)(H,92,106)(H,93,110)(H,94,113)(H,95,108)(H,103,104)(H4,77,78,82)(H4,79,80,83)/t46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58-/m0/s1
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| InChIKey |
IMETZJNCTFQBLF-HDQFGVSYSA-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