General Information of the Compound
| Compound ID |
CP0845005
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-10-(4-aminobutyl)-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 |
C47H68N14O11S2
|
||||||||||||||||||
| Molecular Weight |
1069.282
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[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/C47H68N14O11S2/c48-18-5-4-10-31-41(67)59-34(24-37(49)63)44(70)60-35(46(72)61-20-7-12-36(61)45(71)57-30(11-6-19-53-47(51)52)40(66)54-25-38(50)64)26-74-73-21-17-39(65)55-32(23-28-13-15-29(62)16-14-28)42(68)58-33(43(69)56-31)22-27-8-2-1-3-9-27/h1-3,8-9,13-16,30-36,62H,4-7,10-12,17-26,48H2,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,69)(H,57,71)(H,58,68)(H,59,67)(H,60,70)(H4,51,52,53)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TYMAZOPJSZRWRR-QJCLFNHPSA-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