General Information of the Compound
| Compound ID |
CP0439670
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,10S,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
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| Structure |
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| Formula |
C44H61N13O11S2
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| Molecular Weight |
1012.186
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H61N13O11S2/c1-24-37(62)54-31(21-34(45)59)41(66)56-32(43(68)57-17-6-10-33(57)42(67)53-28(9-5-16-49-44(47)48)38(63)50-22-35(46)60)23-70-69-18-15-36(61)52-29(20-26-11-13-27(58)14-12-26)40(65)55-30(39(64)51-24)19-25-7-3-2-4-8-25/h2-4,7-8,11-14,24,28-33,58H,5-6,9-10,15-23H2,1H3,(H2,45,59)(H2,46,60)(H,50,63)(H,51,64)(H,52,61)(H,53,67)(H,54,62)(H,55,65)(H,56,66)(H4,47,48,49)/t24-,28-,29-,30+,31+,32+,33+/m0/s1
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| InChIKey |
VIAKLERFFQGEMB-MYWADEGNSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor