General Information of the Compound
| Compound ID |
CP0905745
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| Compound Name |
(S)-1-((4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-(4-chlorobenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)-N-((R)-5-guanidino-1-(isobutylamino)-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H69ClN12O9S2
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| Molecular Weight |
1045.731
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| Canonical SMILES |
CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C47H69ClN12O9S2/c1-26(2)25-53-40(63)31(9-5-17-52-47(50)51)55-44(67)36-10-6-18-60(36)46(69)32-15-20-70-21-16-38(62)54-33(22-28-11-13-29(48)14-12-28)41(64)57-34(23-30-8-7-19-71-30)43(66)59-39(27(3)4)45(68)58-35(24-37(49)61)42(65)56-32/h7-8,11-14,19,26-27,31-36,39H,5-6,9-10,15-18,20-25H2,1-4H3,(H2,49,61)(H,53,63)(H,54,62)(H,55,67)(H,56,65)(H,57,64)(H,58,68)(H,59,66)(H4,50,51,52)/t31-,32+,33+,34+,35+,36+,39+/m1/s1
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| InChIKey |
PBPVZICYPREQCO-MLMVTELGSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor