General Information of the Compound
| Compound ID |
CP0478367
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-25-[(4-iodophenyl)methyl]-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H93IN20O15S3
|
||||||||||||||||||
| Molecular Weight |
1761.821
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H93IN20O15S3/c1-41-67(104)91-56(28-42-8-3-2-4-9-42)70(107)97-62(74(111)90-55(66(81)103)27-45-17-23-51(100)24-18-45)38-116-115-37-61(95-68(105)53(79)26-43-15-21-50(99)22-16-43)75(112)93-58(31-49-34-84-40-87-49)72(109)92-57(29-44-13-19-47(78)20-14-44)71(108)96-60-36-114-39-65(102)98(35-48(89-73(60)110)10-7-25-85-77(82)83)63(30-46-33-86-54-12-6-5-11-52(46)54)76(113)94-59(32-64(80)101)69(106)88-41/h2-6,8-9,11-24,33-34,40-41,48,53,55-63,86,99-100H,7,10,25-32,35-39,79H2,1H3,(H2,80,101)(H2,81,103)(H,84,87)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,109)(H,93,112)(H,94,113)(H,95,105)(H,96,108)(H,97,107)(H4,82,83,85)/t41-,48-,53-,55-,56-,57+,58-,59-,60+,61-,62-,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DQERTDAJMWQGCP-JCSVUNJHSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor