General Information of the Compound
Compound ID
CP0462976
Compound Name
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
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Synonyms
( inverted exclamation markA)-NBI 74330
(+/-)-NBI 74330
(plusmn)-NBI 74330
473722-68-8
855527-92-3
AKOS024458204
GTPL839
KB-79291
MolPort-035-765-750
N-1-[(3-4(-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide
NBI-74330
NBI74330
NCGC00379149-01
SCHEMBL15064525
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Structure
Formula
C32H27F4N5O3
Molecular Weight
605.592
Canonical SMILES
CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
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InChI
InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
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InChIKey
XMRGQUDUVGRCBS-HXUWFJFHSA-N
Physicochemical Property
logP
6.0648
Rotatable Bonds
9
Heavy Atom Count
44
Polar Areas
90.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 45784923
SID: 103056721
ChEMBL ID
CHEMBL1077819
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: PT03433, C-X-C chemokine receptor type 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NBI-74330 )
Drug Name NBI-74330
Target(s)
C-X-C chemokine receptor type 3 (CXCR3)
 Target Info 
Antagonist