General Information of the Compound
| Compound ID |
CP0407277
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C73H100N20O15S
|
||||||||||||||||||
| Molecular Weight |
1529.795
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SFGAMHAXMGIWOF-IQBDGJDESA-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