General Information of the Compound
| Compound ID |
CP0850851
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-((S)-4-amino-2-((R)-2-((R)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-(pyridin-4-yl)propanamido)-4-oxobutanoyl)-N-((8S,11S,17S)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-3-imino-11-isobutyl-10,13,16-trioxo-18-phenyl-2,4,9,12,14,15-hexaazaoctadecan-17-yl)-4-hydroxypyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H79N17O12
|
||||||||||||||||||
| Molecular Weight |
1230.399
|
||||||||||||||||||
| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H79N17O12/c1-33(2)24-45(54(84)69-43(14-9-21-67-59(64)65-3)53(83)70-44(51(63)81)28-37-31-68-42-13-8-7-12-40(37)42)74-60(89)76-75-56(86)47(26-34-10-5-4-6-11-34)72-57(87)49-29-39(79)32-77(49)58(88)48(30-50(62)80)73-55(85)46(27-36-19-22-66-23-20-36)71-52(82)41(61)25-35-15-17-38(78)18-16-35/h4-8,10-13,15-20,22-23,31,33,39,41,43-49,68,78-79H,9,14,21,24-30,32,61H2,1-3H3,(H2,62,80)(H2,63,81)(H,69,84)(H,70,83)(H,71,82)(H,72,87)(H,73,85)(H,75,86)(H3,64,65,67)(H2,74,76,89)/t39?,41-,43+,44+,45+,46-,47+,48+,49+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ABYBGYIGCRAKEK-MPULGSBDSA-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: PT02017, KiSS-1 receptor
Protein ID: PT03721, KiSS-1 receptor