General Information of the Compound
| Compound ID |
CP0407275
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]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 |
C74H101N17O15
|
||||||||||||||||||
| Molecular Weight |
1468.726
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[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](CC(C)C)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/C74H101N17O15/c1-41(2)31-53(89-73(106)63(43(5)6)90-64(97)50(75)33-46-25-27-48(92)28-26-46)65(98)82-40-61(94)91-30-16-24-59(91)72(105)88-56(35-45-19-11-8-12-20-45)69(102)84-54(32-42(3)4)68(101)86-57(36-47-38-80-51-22-14-13-21-49(47)51)70(103)87-58(37-62(95)96)71(104)83-52(23-15-29-79-74(77)78)67(100)85-55(66(99)81-39-60(76)93)34-44-17-9-7-10-18-44/h7-14,17-22,25-28,38,41-43,50,52-59,63,80,92H,15-16,23-24,29-37,39-40,75H2,1-6H3,(H2,76,93)(H,81,99)(H,82,98)(H,83,104)(H,84,102)(H,85,100)(H,86,101)(H,87,103)(H,88,105)(H,89,106)(H,90,97)(H,95,96)(H4,77,78,79)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SPJYDEIJYHHMBB-JDFSLKTNSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor