General Information of the Compound
Compound ID
CP0472285
Compound Name
(2S)-4-[(1-methylindazol-5-yl)methyl]-2-(phenoxymethyl)morpholine
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Structure
Formula
C20H23N3O2
Molecular Weight
337.423
Canonical SMILES
Cn1ncc2cc(CN3CCO[C@H](COc4ccccc4)C3)ccc12
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InChI
InChI=1S/C20H23N3O2/c1-22-20-8-7-16(11-17(20)12-21-22)13-23-9-10-24-19(14-23)15-25-18-5-3-2-4-6-18/h2-8,11-12,19H,9-10,13-15H2,1H3/t19-/m0/s1
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InChIKey
VTMIVVXVKRPSGZ-IBGZPJMESA-N
Physicochemical Property
logP
2.8531
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
39.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 127032086
ChEMBL ID
CHEMBL3792637
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 170 nM
   TI
   LI
   LO
   TS
2
Ki = 47 nM
   TI
   LI
   LO
   TS