General Information of the Compound
Compound ID
CP0097212
Compound Name
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
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Synonyms
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
(2,4-Dimethylpyridin-3-yl)(4-methyl-4-((S)-3-methyl-4-((S)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone
(2,4-dimethyl-3-pyridyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
306293-36-7
AD101
BDBM50104946
CHEMBL113436
DTKUANPECHGGBY-UNMCSNQZSA-N
PD084304
Piperazine, 4-[1-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-piperidinyl]-2-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-, (2S)-
SCHEMBL4453513
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Structure
Formula
C28H37F3N4O
Molecular Weight
502.625
Canonical SMILES
C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1
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InChIKey
DTKUANPECHGGBY-UNMCSNQZSA-N
Physicochemical Property
logP
5.47924
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
39.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 464036
SID: 16431901
ChEMBL ID
CHEMBL113436
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: PT00903, C-C chemokine receptor type 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.3 nM
Clinical Information about the Compound
Drug 1 ( AD101 )
Drug Name AD101
Company AmyriAD Therapeutics Los Angeles, CA
Indication
Alzheimer disease
Phase 1