General Information of the Compound
| Compound ID |
CP0870976
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-10-(2-aminoethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H64N14O11S2
|
||||||||||||||||||
| Molecular Weight |
1041.228
|
||||||||||||||||||
| Canonical SMILES |
NCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H64N14O11S2/c46-16-14-29-39(65)57-32(22-35(47)61)42(68)58-33(44(70)59-18-5-9-34(59)43(69)55-28(8-4-17-51-45(49)50)38(64)52-23-36(48)62)24-72-71-19-15-37(63)53-30(21-26-10-12-27(60)13-11-26)40(66)56-31(41(67)54-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24,46H2,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RMXYSWNIIUMPEL-NXBWRCJVSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor