General Information of the Compound
| Compound ID |
CP0291923
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| Compound Name |
3-[25-Acetylamino-4-carbamoyl-13-(3-guanidino-propyl)-19-(3H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-naphthalen-2-ylmethyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacos-22-yl]-propionic acid
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| Structure |
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| Formula |
C51H63N15O11S2
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| Molecular Weight |
1126.293
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| Canonical SMILES |
CC(=O)N[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C51H63N15O11S2/c1-27(67)60-41-25-79-78-24-40(44(52)71)61-42(68)23-58-45(72)38(19-31-21-57-34-10-5-4-9-33(31)34)65-46(73)35(11-6-16-56-51(53)54)62-48(75)37(18-28-12-13-29-7-2-3-8-30(29)17-28)64-49(76)39(20-32-22-55-26-59-32)66-47(74)36(63-50(41)77)14-15-43(69)70/h2-5,7-10,12-13,17,21-22,26,35-41,57H,6,11,14-16,18-20,23-25H2,1H3,(H2,52,71)(H,55,59)(H,58,72)(H,60,67)(H,61,68)(H,62,75)(H,63,77)(H,64,76)(H,65,73)(H,66,74)(H,69,70)(H4,53,54,56)/t35-,36+,37-,38+,39-,40-,41+/m0/s1
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| InChIKey |
XUCSIJVANOTEDW-FFZORDHOSA-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