General Information of the Compound
Compound ID
CP0456559
Compound Name
[(2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-9-yl)amino]methanesulfonamide
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Structure
Formula
C18H26N4O2S
Molecular Weight
362.499
Canonical SMILES
CC1C2CN(C)CCC2Cc2[nH]c3ccc(NCS(N)(=O)=O)cc3c12
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InChI
InChI=1S/C18H26N4O2S/c1-11-15-9-22(2)6-5-12(15)7-17-18(11)14-8-13(3-4-16(14)21-17)20-10-25(19,23)24/h3-4,8,11-12,15,20-21H,5-7,9-10H2,1-2H3,(H2,19,23,24)
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InChIKey
BVICSNQLCGMLKS-UHFFFAOYSA-N
Physicochemical Property
logP
2.0533
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
91.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 57391573
ChEMBL ID
CHEMBL1922257
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 3300 nM
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