General Information of the Compound
| Compound ID |
CP0398235
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(2-amino-2-oxoethyl)-7,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H103N21O19S2
|
||||||||||||||||||
| Molecular Weight |
1702.944
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@H](NC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H103N21O19S2/c1-41(64(105)89-51(63(80)104)21-13-31-85-76(81)82)87-67(108)53(36-47-23-27-49(101)28-24-47)95-74(115)60-40-120-119-39-59(97-70(111)54(37-48-25-29-50(102)30-26-48)91-65(106)42(2)88-75(116)62(43(3)100)99-78(117)118)73(114)90-52(22-14-32-86-77(83)84)66(107)92-55(33-44-15-7-4-8-16-44)68(109)93-56(34-45-17-9-5-10-18-45)69(110)96-58(38-61(79)103)72(113)94-57(71(112)98-60)35-46-19-11-6-12-20-46/h4-12,15-20,23-30,41-43,51-60,62,99-102H,13-14,21-22,31-40H2,1-3H3,(H2,79,103)(H2,80,104)(H,87,108)(H,88,116)(H,89,105)(H,90,114)(H,91,106)(H,92,107)(H,93,109)(H,94,113)(H,95,115)(H,96,110)(H,97,111)(H,98,112)(H,117,118)(H4,81,82,85)(H4,83,84,86)/t41-,42-,43+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CADGUJRMKNUYDE-XQFOLYGRSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor