General Information of the Compound
Compound ID |
CP0909930
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Compound Name |
(S)-1-((3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-(4-chlorobenzyl)-9-isopropyl-5,8,11,14,17-pentaoxo-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((R)-1-(diethylamino)-5-guanidino-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 |
CCN(CC)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=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/c1-5-59(6-2)45(68)31(12-7-19-52-47(50)51)54-43(66)36-13-8-20-60(36)46(69)35-26-70-21-10-14-38(62)53-32(23-28-15-17-29(48)18-16-28)40(63)55-33(24-30-11-9-22-71-30)42(65)58-39(27(3)4)44(67)56-34(25-37(49)61)41(64)57-35/h9,11,15-18,22,27,31-36,39H,5-8,10,12-14,19-21,23-26H2,1-4H3,(H2,49,61)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,50,51,52)/t31-,32+,33+,34+,35+,36+,39+/m1/s1
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InChIKey |
KELMVSJFGCWRLO-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT01884, Vasopressin V2 receptor
Protein ID: PT01648, Vasopressin V2 receptor