General Information of the Compound
| Compound ID |
CP0451152
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5R,8S,11S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-11-carboxamide
Show/Hide
|
||||||||||||||||||
| Formula |
C40H67N17O9
|
||||||||||||||||||
| Molecular Weight |
930.086
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H67N17O9/c1-21(2)18-29(37(66)54-26(8-5-17-50-40(46)47)35(64)56-28(32(41)61)19-22-9-11-23(58)12-10-22)57-36(65)27-13-14-30(59)51-20-31(60)52-24(6-3-15-48-38(42)43)33(62)53-25(34(63)55-27)7-4-16-49-39(44)45/h9-12,21,24-29,58H,3-8,13-20H2,1-2H3,(H2,41,61)(H,51,59)(H,52,60)(H,53,62)(H,54,66)(H,55,63)(H,56,64)(H,57,65)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50)/t24-,25+,26+,27+,28+,29+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QLVBPSCWUQIUTJ-JTXVVRDHSA-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 | |||||||||||||||||||
| 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: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay