General Information of the Compound
Compound ID
CP0180768
Compound Name
5-[(4-(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl-4-methylpiperidin-1-yl)carbonyl]-4,6-dimethylpyrimidine
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Synonyms
5-((4-(4-(2-Ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)carbonyl)-4,6-dimethylpyrimidine
869769-98-2
925701-76-4
BDBM50339033
C5D4W25708
CHEMBL1688243
DB12960
INCB 9471
INCB-009471
INCB-9471
INCB0 09471
INCB009471
INCB9471
Piperidine, 1-((4,6-dimethyl-5-pyrimidinyl)carbonyl)-4-((3S)-4-((1R,2R)-2-ethoxy-2,3-dihydro-5-(trifluoromethyl)-1H-inden-1-yl)-3-methyl-1-piperazinyl)-4-methyl-
SCHEMBL3676335
UNII-C5D4W25708
ZINC43171152
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Structure
Formula
C30H40F3N5O2
Molecular Weight
559.677
Canonical SMILES
CCO[C@@H]1Cc2cc(ccc2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)C(F)(F)F
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InChI
InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1
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InChIKey
ZMCJFJZOSKEMOM-DNKZPPIMSA-N
CAS
869769-98-2
Physicochemical Property
logP
4.81554
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
61.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 49871007
ChEMBL ID
CHEMBL1688243
DrugBank ID
DB12960
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
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 3.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.1 nM
Clinical Information about the Compound
Drug 1 ( INCB9471 )
Drug Name INCB9471
Company Incyte
Indication
Infectious disease
Phase 2a
Human immunodeficiency virus infection
Phase 2
Target(s)
C-C chemokine receptor type 5 (CCR5)
 Target Info 
Antagonist