General Information of the Compound
| Compound ID |
CP0317619
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-2-amino-3-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C90H139N27O20
|
||||||||||||||||||
| Molecular Weight |
1919.271
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C90H139N27O20/c1-2-3-28-64(82(128)109-67-35-37-76(122)97-38-23-22-30-63(79(93)125)105-86(132)69(45-57-48-100-62-29-21-20-27-60(57)62)110-83(129)65(31-24-39-99-90(94)95)107-85(131)68(44-56-25-16-15-17-26-56)112-88(134)72-47-59(119)52-117(72)89(67)135)106-80(126)61(91)50-102-81(127)70(46-58-49-96-55-103-58)111-84(130)66(34-36-73(92)120)108-87(133)71(53-118)104-77(123)51-101-78(124)54-137-43-42-136-41-40-98-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-113-115-116-114-74/h15-17,20-21,25-27,29,48-49,55,59,61,63-72,100,118-119H,2-14,18-19,22-24,28,30-47,50-54,91H2,1H3,(H2,92,120)(H2,93,125)(H,96,103)(H,97,122)(H,98,121)(H,101,124)(H,102,127)(H,104,123)(H,105,132)(H,106,126)(H,107,131)(H,108,133)(H,109,128)(H,110,129)(H,111,130)(H,112,134)(H4,94,95,99)(H,113,114,115,116)/t59-,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LKIXKBAXFLOUEW-NVTOBUBFSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor