General Information of the Compound
| Compound ID |
CP0471147
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| Compound Name |
(2S)-1-[(2S,5S,8S,11S,14S,20S)-20-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[3-(diaminomethylideneamino)propyl]-2-methyl-11-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-14-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C68H86ClN15O12
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| Molecular Weight |
1340.982
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
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| InChI |
InChI=1S/C68H86ClN15O12/c1-37(2)30-51-62(91)79-50(67(96)84-29-11-17-56(84)66(95)75-38(3)58(70)87)26-28-73-57(86)36-55(83-64(93)53(33-41-20-24-48(69)25-21-41)82-63(92)52(77-40(5)85)34-42-18-22-44-12-6-8-14-46(44)31-42)61(90)76-39(4)59(88)78-49(16-10-27-74-68(71)72)60(89)81-54(65(94)80-51)35-43-19-23-45-13-7-9-15-47(45)32-43/h6-9,12-15,18-25,31-32,37-39,49-56H,10-11,16-17,26-30,33-36H2,1-5H3,(H2,70,87)(H,73,86)(H,75,95)(H,76,90)(H,77,85)(H,78,88)(H,79,91)(H,80,94)(H,81,89)(H,82,92)(H,83,93)(H4,71,72,74)/t38-,39-,49-,50-,51-,52+,53-,54-,55-,56-/m0/s1
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| InChIKey |
DTJWIEKTPQWGEO-ABSVNVRCSA-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