General Information of the Compound
| Compound ID |
CP0456966
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)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 |
C43H59N13O11S2
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| Molecular Weight |
998.159
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| Canonical SMILES |
NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C43H59N13O11S2/c44-33(58)20-30-40(65)55-31(42(67)56-16-5-9-32(56)41(66)53-27(8-4-15-48-43(46)47)37(62)49-21-34(45)59)23-69-68-17-14-35(60)51-29(19-25-10-12-26(57)13-11-25)39(64)54-28(18-24-6-2-1-3-7-24)38(63)50-22-36(61)52-30/h1-3,6-7,10-13,27-32,57H,4-5,8-9,14-23H2,(H2,44,58)(H2,45,59)(H,49,62)(H,50,63)(H,51,60)(H,52,61)(H,53,66)(H,54,64)(H,55,65)(H4,46,47,48)/t27-,28+,29-,30+,31+,32+/m0/s1
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| InChIKey |
XZDZYGSNLJCRQP-YZNZALTISA-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