General Information of the Compound
| Compound ID |
CP0373822
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Synonyms |
CHEMBL1076613
[Tdf1]AngII
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| Structure |
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| Formula |
C57H74F3N15O10
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| Molecular Weight |
1186.308
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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](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C1(N=N1)C(F)(F)F)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/C57H74F3N15O10/c1-5-32(4)46(52(82)69-42(28-37-29-64-30-66-37)53(83)75-24-10-14-44(75)50(80)70-43(54(84)85)27-33-11-7-6-8-12-33)72-49(79)41(26-35-17-21-38(76)22-18-35)68-51(81)45(31(2)3)71-48(78)40(13-9-23-65-55(62)63)67-47(77)39(61)25-34-15-19-36(20-16-34)56(73-74-56)57(58,59)60/h6-8,11-12,15-22,29-32,39-46,76H,5,9-10,13-14,23-28,61H2,1-4H3,(H,64,66)(H,67,77)(H,68,81)(H,69,82)(H,70,80)(H,71,78)(H,72,79)(H,84,85)(H4,62,63,65)/t32-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
OGNWPDVTXMDCHR-PYRLQILWSA-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