General Information of the Compound
| Compound ID |
CP0374683
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| Compound Name |
2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-acetylamino}-3-(2-methyl-1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyric acid
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| Structure |
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| Formula |
C30H43N5O5S
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| Molecular Weight |
585.771
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| Canonical SMILES |
CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
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| InChI |
InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
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| InChIKey |
XUXCOWLSMHJSSY-OTQGITMZSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor