General Information of the Compound
| Compound ID |
CP0502418
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| Compound Name |
(2S)-1-[(3S,6R,9S,12S,15S,23S)-15-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-9-[3-(diaminomethylideneamino)propyl]-12-methyl-3-(2-methylpropyl)-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C70H90ClN15O12
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| Molecular Weight |
1369.036
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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)NCCCC[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/C70H90ClN15O12/c1-39(2)32-53-64(93)81-52(69(98)86-31-13-20-58(86)68(97)77-40(3)60(72)89)18-10-11-29-75-59(88)38-57(85-66(95)55(35-43-23-27-50(71)28-24-43)84-65(94)54(79-42(5)87)36-44-21-25-46-14-6-8-16-48(46)33-44)63(92)78-41(4)61(90)80-51(19-12-30-76-70(73)74)62(91)83-56(67(96)82-53)37-45-22-26-47-15-7-9-17-49(47)34-45/h6-9,14-17,21-28,33-34,39-41,51-58H,10-13,18-20,29-32,35-38H2,1-5H3,(H2,72,89)(H,75,88)(H,77,97)(H,78,92)(H,79,87)(H,80,90)(H,81,93)(H,82,96)(H,83,91)(H,84,94)(H,85,95)(H4,73,74,76)/t40-,41-,51-,52-,53-,54+,55-,56+,57-,58-/m0/s1
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| InChIKey |
UAEQKGDWPXICQD-XFPNJZMJSA-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