General Information of the Compound
Compound ID
CP0893231
Compound Name
(1R,2S,3S,5S)-4-azido-3-iodophenethyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Structure
Formula
C23H24ClIN4O2
Molecular Weight
550.828
Canonical SMILES
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](c1ccc(Cl)cc1)C2
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InChI
InChI=1S/C23H24ClIN4O2/c1-29-17-7-9-21(29)22(18(13-17)15-3-5-16(24)6-4-15)23(30)31-11-10-14-2-8-20(27-28-26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13H2,1H3/t17-,18+,21+,22-/m0/s1
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InChIKey
PFEYQHAJVMQAQQ-KKXYHZGYSA-N
Physicochemical Property
logP
6.2386
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
78.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 21121582
ChEMBL ID
CHEMBL1945782
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
Ki = 14.13 nM
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