General Information of the Compound
Compound ID
CP0432704
Compound Name
(3S,6S,12S,17Z,20S,23S)-12-amino-3-butyl-2,5,11,22-tetraoxo-1,4,10,15,21-pentazatricyclo[21.3.0.06,10]hexacos-17-ene-20-carboxylic acid
    Show/Hide
Structure
Formula
C26H42N6O6
Molecular Weight
534.658
Canonical SMILES
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCNC\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O
    Show/Hide
InChI
InChI=1S/C26H42N6O6/c1-2-3-8-18-25(36)32-16-7-11-21(32)23(34)30-19(26(37)38)9-4-5-13-28-14-12-17(27)24(35)31-15-6-10-20(31)22(33)29-18/h4-5,17-21,28H,2-3,6-16,27H2,1H3,(H,29,33)(H,30,34)(H,37,38)/b5-4-/t17-,18-,19-,20-,21-/m0/s1
    Show/Hide
InChIKey
FKCFHZKTLKUCIY-UGEZWFRVSA-N
Physicochemical Property
logP
-0.5203
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
174.17
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
38

"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
CID: 137657369
ChEMBL ID
CHEMBL4104774
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS