General Information of the Compound
Compound ID
CP0452744
Compound Name
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,4-benzoxazin-4-yl)methanone
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Structure
Formula
C17H16N2O2S
Molecular Weight
312.394
Canonical SMILES
NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc12)c1ccsc1
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InChI
InChI=1S/C17H16N2O2S/c18-10-13-9-17(13,12-5-8-22-11-12)16(20)19-6-7-21-15-4-2-1-3-14(15)19/h1-8,11,13H,9-10,18H2/t13-,17+/m0/s1
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InChIKey
FYGDANPUVIMKMO-SUMWQHHRSA-N
Physicochemical Property
logP
2.8613
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
55.56
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: 44448355
ChEMBL ID
CHEMBL402089
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: PT00884, Sodium-dependent dopamine transporter
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 340 nM
   TI
   LI
   LO
   TS