General Information of the Compound
| Compound ID |
CP0381067
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methyl]guanidine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H31N5O3
|
||||||||||||||||||
| Molecular Weight |
485.588
|
||||||||||||||||||
| Canonical SMILES |
NC(=N)NCc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H31N5O3/c29-26(30)31-12-15-3-5-19-17(9-15)18-11-28(35)21-10-16-4-6-20(34)24-22(16)27(28,25(36-24)23(18)32-19)7-8-33(21)13-14-1-2-14/h3-6,9,14,21,25,32,34-35H,1-2,7-8,10-13H2,(H4,29,30,31)/t21-,25+,27+,28-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FKUYTFLABOWAOR-NZHOUOPXSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor