General Information of the Compound
| Compound ID |
CP0967407
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| Compound Name |
(S)-2-((2S,5S,11S,14S,23S)-11-((1H-indol-3-yl)methyl)-23-amino-14-benzyl-2-(3-guanidinopropyl)-24-(4-hydroxyphenyl)-5-methyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-6-amino-N-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-yl)hexanamide
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| Structure |
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| Formula |
C68H103N23O15
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| Molecular Weight |
1482.718
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C68H103N23O15/c1-38(58(98)87-50(21-13-29-78-68(75)76)63(103)89-48(19-9-11-27-70)64(104)91-53(37-92)66(106)84-39(2)59(99)88-49(20-12-28-77-67(73)74)62(102)86-47(57(72)97)18-8-10-26-69)83-55(95)36-82-61(101)52(32-42-33-79-46-17-7-6-16-44(42)46)90-65(105)51(31-40-14-4-3-5-15-40)85-56(96)35-80-54(94)34-81-60(100)45(71)30-41-22-24-43(93)25-23-41/h3-7,14-17,22-25,33,38-39,45,47-53,79,92-93H,8-13,18-21,26-32,34-37,69-71H2,1-2H3,(H2,72,97)(H,80,94)(H,81,100)(H,82,101)(H,83,95)(H,84,106)(H,85,96)(H,86,102)(H,87,98)(H,88,99)(H,89,103)(H,90,105)(H,91,104)(H4,73,74,77)(H4,75,76,78)/t38-,39-,45-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
ZFWCISOWLSGURC-FLCDMJLQSA-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