General Information of the Compound
| Compound ID |
CP0320424
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| Compound Name |
(S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
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| Structure |
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| Formula |
C55H67N7O10
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| Molecular Weight |
986.18
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C55H67N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-27,31-34,41-43,45-48,56H,7-8,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
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| InChIKey |
WLTGCYCLVZUDPF-AXCZMTTCSA-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: PT02085, Endothelin receptor type B
Protein ID: PT01783, Endothelin receptor type B