General Information of the Compound
| Compound ID |
CP0400286
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL3416749
Show/Hide
|
||||||||||||||||||
| Formula |
C54H48ClN7O12S
|
||||||||||||||||||
| Molecular Weight |
1054.535
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)NCCCCCC(=O)NCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C54H48ClN7O12S/c55-34-13-15-35(16-14-34)62(31-49(67)60-61-51-40-6-3-4-7-44(40)59-53(51)69)75(72,73)38-19-9-32(10-20-38)11-24-48(66)57-27-26-56-47(65)8-2-1-5-25-58-52(68)33-12-21-39(43(28-33)54(70)71)50-41-22-17-36(63)29-45(41)74-46-30-37(64)18-23-42(46)50/h3-4,6-7,9-10,12-23,28-30,63H,1-2,5,8,11,24-27,31H2,(H,56,65)(H,57,66)(H,58,68)(H,60,67)(H,70,71)(H,59,61,69)
Show/Hide
|
||||||||||||||||||
| InChIKey |
YCALTQJLVUQEBX-UHFFFAOYSA-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 | |||||||||||||||||||
| 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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor