General Information of the Compound
| Compound ID |
CP0382476
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| Compound Name |
5-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]sulfamoyl]-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C65H80F9N11O14S3
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| Molecular Weight |
1506.601
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| Canonical SMILES |
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc1csc(=[NH2+])n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CC[NH+](C)CC1
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| InChI |
InChI=1S/C59H77N11O8S3.3C2HF3O2/c1-8-69(9-2)46-24-20-43(21-25-46)56(44-22-26-47(27-23-44)70(10-3)11-4)51-29-28-50(37-54(51)81(76,77)78)80(74,75)61-32-16-15-19-52(63-55(71)36-49-40-79-59(60)67(49)7)57(72)64-53(58(73)62-45-30-33-65(5)34-31-45)35-48-39-68(41-66(48)6)38-42-17-13-12-14-18-42;3*3-2(4,5)1(6)7/h12-14,17-18,20-29,37,39-41,45,52-53,60-61H,8-11,15-16,19,30-36,38H2,1-7H3,(H2-2,62,63,64,71,72,73,76,77,78);3*(H,6,7)/t52-,53-;;;/m0.../s1
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| InChIKey |
XXAJFHKETAFVCS-GPPUWUEZSA-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
Protein ID: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor
Protein ID: PT01197, Type-1 angiotensin II receptor