General Information of the Compound
Compound ID
CP0958659
Compound Name
(S)-2-(4-Fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo-[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
    Show/Hide
Structure
Formula
C20H16FN3O2
Molecular Weight
349.365
Canonical SMILES
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)N1Cc1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-24-19(25)18-9-15-14-3-1-2-4-16(14)22-17(15)11-23(18)20(24)26/h1-8,18,22H,9-11H2/t18-/m0/s1
    Show/Hide
InChIKey
QNJROIINZRKOAI-SFHVURJKSA-N
Physicochemical Property
logP
3.1961
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
56.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 156018394
ChEMBL ID
CHEMBL4643133
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: PT05529, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 17800 nM
   TI
   LI
   LO
   TS