General Information of the Compound
| Compound ID |
CP0444549
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| Compound Name |
2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-15-[(1R)-1-hydroxyethyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
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| Structure |
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| Formula |
C40H60N12O7
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| Molecular Weight |
820.997
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@@H](C)O
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| InChI |
InChI=1S/C40H60N12O7/c1-4-22(2)31-36(57)48-28(13-8-18-46-40(43)44)33(54)47-27(12-7-17-45-39(41)42)34(55)49-29(21-24-15-16-25-10-5-6-11-26(25)20-24)38(59)52-19-9-14-30(52)35(56)51-32(23(3)53)37(58)50-31/h5-6,10-11,15-16,20,22-23,27-32,53H,4,7-9,12-14,17-19,21H2,1-3H3,(H,47,54)(H,48,57)(H,49,55)(H,50,58)(H,51,56)(H4,41,42,45)(H4,43,44,46)/t22-,23+,27-,28+,29-,30+,31-,32-/m0/s1
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| InChIKey |
AKPJDWAFHQHIMW-UCGKLZBTSA-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