General Information of the Compound
| Compound ID |
CP0274905
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| Compound Name |
15-Acetylamino-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid
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| Structure |
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| Formula |
C48H60N14O8
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| Molecular Weight |
961.098
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| Canonical SMILES |
CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=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)NC1=O)C(N)=O
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| InChI |
InChI=1S/C48H60N14O8/c1-27(63)57-40-23-41(64)53-17-7-6-13-35(42(49)65)58-45(68)38(21-31-24-55-34-12-5-4-11-33(31)34)61-43(66)36(14-8-18-54-48(50)51)59-44(67)37(20-28-15-16-29-9-2-3-10-30(29)19-28)60-46(69)39(62-47(40)70)22-32-25-52-26-56-32/h2-5,9-12,15-16,19,24-26,35-40,55H,6-8,13-14,17-18,20-23H2,1H3,(H2,49,65)(H,52,56)(H,53,64)(H,57,63)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,62,70)(H4,50,51,54)/t35-,36+,37-,38-,39+,40+/m1/s1
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| InChIKey |
JMFDAPXKXHNPIL-UHBUPIKASA-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