General Information of the Compound
| Compound ID |
CP0373825
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Synonyms |
CHEMBL1076602
[Sar1,Tdf2]AngII
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| Structure |
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| Formula |
C54H67F3N12O10
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| Molecular Weight |
1101.198
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C54H67F3N12O10/c1-6-31(4)45(50(76)63-40(26-36-27-59-29-60-36)51(77)69-22-10-13-42(69)48(74)64-41(52(78)79)25-32-11-8-7-9-12-32)66-47(73)39(24-34-16-20-37(70)21-17-34)62-49(75)44(30(2)3)65-46(72)38(61-43(71)28-58-5)23-33-14-18-35(19-15-33)53(67-68-53)54(55,56)57/h7-9,11-12,14-21,27,29-31,38-42,44-45,58,70H,6,10,13,22-26,28H2,1-5H3,(H,59,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)/t31-,38-,39-,40-,41-,42-,44-,45-/m0/s1
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| InChIKey |
IANMQZMQGQLRSI-LTTXXCTBSA-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
Clinical Information about the Compound