General Information of the Compound
| Compound ID |
CP0437083
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-amino-4-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H69N11O14S2
|
||||||||||||||||||
| Molecular Weight |
1064.255
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H69N11O14S2/c1-5-24(4)38-45(70)52-28(12-14-34(47)59)40(65)53-31(21-35(48)60)42(67)55-32(22-73-72-18-16-36(61)50-30(43(68)56-38)20-25-8-10-26(58)11-9-25)46(71)57-17-6-7-33(57)44(69)54-29(19-23(2)3)41(66)51-27(39(49)64)13-15-37(62)63/h8-11,23-24,27-33,38,58H,5-7,12-22H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,64)(H,50,61)(H,51,66)(H,52,70)(H,53,65)(H,54,69)(H,55,67)(H,56,68)(H,62,63)/t24-,27-,28-,29-,30-,31-,32-,33-,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HRFIIVMIIWWLKA-DFHRCILLSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor