General Information of the Compound
| Compound ID |
CP0374495
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| Compound Name |
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C45H71N11O11S
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| Molecular Weight |
974.196
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| Canonical SMILES |
CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C45H71N11O11S/c1-6-8-18-56(25-38(61)51-31(21-26(3)4)40(62)49-24-36(48)59)45(67)30-16-19-68-20-17-37(60)50-32(22-28-12-10-9-11-13-28)43(65)55-39(27(5)7-2)44(66)52-29(14-15-34(46)57)41(63)54-33(23-35(47)58)42(64)53-30/h9-13,26-27,29-33,39H,6-8,14-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,63)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
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| InChIKey |
DSODNURHHWNVSF-UNGLXHEOSA-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