General Information of the Compound
| Compound ID |
CP0535808
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| Compound Name |
(2S)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H63N11O10S2
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| Molecular Weight |
958.178
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CCCNC(N)=N
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| InChI |
InChI=1S/C43H63N11O10S2/c1-24(2)36-41(63)52-32(22-34(44)57)38(60)50-29(42(64)54-16-4-8-33(54)40(62)48-26(23-55)6-3-15-47-43(45)46)13-18-65-19-14-35(58)49-30(20-25-9-11-27(56)12-10-25)37(59)51-31(39(61)53-36)21-28-7-5-17-66-28/h5,7,9-12,17,24,26,29-33,36,55-56H,3-4,6,8,13-16,18-23H2,1-2H3,(H2,44,57)(H,48,62)(H,49,58)(H,50,60)(H,51,59)(H,52,63)(H,53,61)(H4,45,46,47)/t26-,29+,30+,31+,32+,33+,36+/m1/s1
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| InChIKey |
YPIXSBKJTDGBJH-TXZSMETKSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor