General Information of the Compound
| Compound ID |
CP0418042
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-11,25-dibenzyl-34-[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-2,8-dimethyl-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 |
C69H89N19O15S3
|
||||||||||||||||||
| Molecular Weight |
1520.79
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)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/C69H89N19O15S3/c1-37-59(94)81-49(26-39-10-5-3-6-11-39)63(98)87-55(67(102)80-48(58(72)93)25-42-17-21-46(90)22-18-42)34-106-105-33-54(85-61(96)47(70)24-41-15-19-45(89)20-16-41)68(103)84-51(28-44-30-75-36-77-44)65(100)83-50(27-40-12-7-4-8-13-40)64(99)86-53-32-104-35-57(92)88(31-43(79-66(53)101)14-9-23-76-69(73)74)38(2)60(95)82-52(29-56(71)91)62(97)78-37/h3-8,10-13,15-22,30,36-38,43,47-55,89-90H,9,14,23-29,31-35,70H2,1-2H3,(H2,71,91)(H2,72,93)(H,75,77)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,83,100)(H,84,103)(H,85,96)(H,86,99)(H,87,98)(H4,73,74,76)/t37-,38-,43-,47-,48-,49-,50+,51-,52-,53+,54-,55-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VRRWZSTUYYSDCY-DRRBYMECSA-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