General Information of the Compound
| Compound ID |
CP0537194
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| Compound Name |
(2S)-1-[(2S,5S,8R,11S,14S,23R)-23-[[(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)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C71H92ClN15O12
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| Molecular Weight |
1383.063
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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](CCC(=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/C71H92ClN15O12/c1-40(2)34-55-65(94)83-54(70(99)87-33-13-20-59(87)69(98)78-41(3)61(73)90)18-10-11-31-76-60(89)30-29-53(82-67(96)57(37-44-23-27-51(72)28-24-44)86-66(95)56(80-43(5)88)38-45-21-25-47-14-6-8-16-49(47)35-45)63(92)79-42(4)62(91)81-52(19-12-32-77-71(74)75)64(93)85-58(68(97)84-55)39-46-22-26-48-15-7-9-17-50(48)36-46/h6-9,14-17,21-28,35-36,40-42,52-59H,10-13,18-20,29-34,37-39H2,1-5H3,(H2,73,90)(H,76,89)(H,78,98)(H,79,92)(H,80,88)(H,81,91)(H,82,96)(H,83,94)(H,84,97)(H,85,93)(H,86,95)(H4,74,75,77)/t41-,42-,52-,53+,54-,55-,56+,57-,58+,59-/m0/s1
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| InChIKey |
XMDIXIDDBQCJGW-JJTLYOGXSA-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