General Information of the Compound
| Compound ID |
CP0545358
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| Compound Name |
2-[[(1R)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[13-[3-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-chlorophenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-cyclopropyl-N-cyclopropylsulfonyl-1,3-thiazole-4-carboxamide
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| Structure |
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| Formula |
C82H109ClN12O18S3
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| Molecular Weight |
1682.494
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| Canonical SMILES |
C[C@@H](N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(s1)C1CC1)c1ccc(cc1)-c1cc(Cl)ccc1C(=O)NCCOCCOCCOCCOCCOCCOCCn1nnc-2c1-c1ccccc1N(Cc1ccccc-21)C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
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| InChI |
InChI=1S/C82H109ClN12O18S3/c1-56(93(53-57-14-15-57)82-89-76(78(115-82)60-20-21-60)80(100)91-116(102,103)63-23-24-63)58-16-18-59(19-17-58)67-52-62(83)22-25-65(67)79(99)86-30-34-106-38-42-110-46-48-112-50-51-113-49-47-111-43-39-107-35-31-95-77-66-10-4-5-11-69(66)94(54-61-8-2-3-9-64(61)74(77)90-92-95)73(98)26-28-84-72(97)27-32-104-36-40-108-44-45-109-41-37-105-33-29-85-71(96)13-7-6-12-70-75-68(55-114-70)87-81(101)88-75/h2-5,8-11,16-19,22,25,52,56-57,60,63,68,70,75H,6-7,12-15,20-21,23-24,26-51,53-55H2,1H3,(H,84,97)(H,85,96)(H,86,99)(H,91,100)(H2,87,88,101)/t56-,68+,70+,75+/m1/s1
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| InChIKey |
IDWTWJBKZIIMLK-KEFKFKIMSA-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