General Information of the Compound
Compound ID
CP0439181
Compound Name
(S)-3,4-dichloro-2-methyl-N-neopentyl-N-(pyrrolidin-3-yl)benzamide
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Structure
Formula
C17H24Cl2N2O
Molecular Weight
343.298
Canonical SMILES
Cc1c(Cl)c(Cl)ccc1C(=O)N(CC(C)(C)C)[C@H]1CCNC1
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InChI
InChI=1S/C17H24Cl2N2O/c1-11-13(5-6-14(18)15(11)19)16(22)21(10-17(2,3)4)12-7-8-20-9-12/h5-6,12,20H,7-10H2,1-4H3/t12-/m0/s1
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InChIKey
JVIKPFIJPCEZJS-LBPRGKRZSA-N
Physicochemical Property
logP
4.15202
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 45487761
ChEMBL ID
CHEMBL566240
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 > 28000 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 = 357 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 = 15 nM
   TI
   LI
   LO
   TS