General Information of the Compound
| Compound ID |
CP0374451
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| Compound Name |
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
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| Structure |
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| Formula |
C42H65N11O12S
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| Molecular Weight |
948.114
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H65N11O12S/c1-6-23(4)36-42(64)50-26(13-14-31(43)54)39(61)51-29(18-32(44)55)40(62)52-30(38(60)47-20-35(58)49-27(16-22(2)3)37(59)46-19-33(45)56)21-66-15-7-8-34(57)48-28(41(63)53-36)17-24-9-11-25(65-5)12-10-24/h9-12,22-23,26-30,36H,6-8,13-21H2,1-5H3,(H2,43,54)(H2,44,55)(H2,45,56)(H,46,59)(H,47,60)(H,48,57)(H,49,58)(H,50,64)(H,51,61)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,36-/m0/s1
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| InChIKey |
DZEVULXVNNNNGX-DACMYBEBSA-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