General Information of the Compound
| Compound ID |
CP0384522
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-ethylphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H67N11O9S2
|
||||||||||||||||||
| Molecular Weight |
970.233
|
||||||||||||||||||
| Canonical SMILES |
CCc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3cccs3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(N)=N)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H67N11O9S2/c1-4-27-13-15-28(16-14-27)21-31-39(60)52-32(22-30-10-7-20-67-30)41(62)55-38(26(2)3)43(64)53-33(23-36(46)58)40(61)54-34(25-66-19-8-12-37(59)51-31)44(65)56-18-6-11-35(56)42(63)50-29(24-57)9-5-17-49-45(47)48/h7,10,13-16,20,26,29,31-35,38,57H,4-6,8-9,11-12,17-19,21-25H2,1-3H3,(H2,46,58)(H,50,63)(H,51,59)(H,52,60)(H,53,64)(H,54,61)(H,55,62)(H4,47,48,49)/t29-,31+,32+,33+,34+,35+,38+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IRMOCXVCKHHREX-USVUHUQMSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor