General Information of the Compound
Compound ID
CP0954013
Compound Name
(5R,11aS)-2-(3-Aminopropyl)-5-(4-fluorophenyl)-5,6,11,11atetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
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Structure
Formula
C22H21FN4O2
Molecular Weight
392.434
Canonical SMILES
NCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O
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InChI
InChI=1S/C22H21FN4O2/c23-14-8-6-13(7-9-14)20-19-16(15-4-1-2-5-17(15)25-19)12-18-21(28)26(11-3-10-24)22(29)27(18)20/h1-2,4-9,18,20,25H,3,10-12,24H2/t18-,20+/m0/s1
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InChIKey
IBEPCZMPULYCBG-AZUAARDMSA-N
Physicochemical Property
logP
2.9341
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
82.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 156017328
ChEMBL ID
CHEMBL4641270
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 = 5100 nM
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