General Information of the Compound
Compound ID
CP0938696
Compound Name
(S)-N-(4-Fluorobenzyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]-indole-3-carboxamide
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Structure
Formula
C19H18FN3O
Molecular Weight
323.371
Canonical SMILES
O=C(NCc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1
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InChI
InChI=1S/C19H18FN3O/c20-13-7-5-12(6-8-13)10-22-19(24)17-9-15-14-3-1-2-4-16(14)23-18(15)11-21-17/h1-8,17,21,23H,9-11H2,(H,22,24)/t17-/m0/s1
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InChIKey
LRVUOCABDZPTEL-KRWDZBQOSA-N
Physicochemical Property
logP
2.6377
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
56.92
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
24

"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).

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PubChem ID
CID: 156018443
ChEMBL ID
CHEMBL4644158
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: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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 = 900 nM
   TI
   LI
   LO
   TS