General Information of the Compound
Compound ID
CP0367693
Compound Name
13-methyl-4-thia-6,13-diazapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),5,8,16(20),17-heptaen-5-amine
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Structure
Formula
C18H17N3S
Molecular Weight
307.422
Canonical SMILES
CN1CCc2cccc-3c2C1Cc1ccc2nc(N)sc2c-31
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InChI
InChI=1S/C18H17N3S/c1-21-8-7-10-3-2-4-12-15(10)14(21)9-11-5-6-13-17(16(11)12)22-18(19)20-13/h2-6,14H,7-9H2,1H3,(H2,19,20)
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InChIKey
WMIVISJOMKDPGX-UHFFFAOYSA-N
Physicochemical Property
logP
3.6306
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
42.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 156016177
ChEMBL ID
CHEMBL4641502
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 187 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 481 nM
   TI
   LI
   LO
   TS