General Information of the Compound
Compound ID
CP0001281
Compound Name
Af-219
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Synonyms
1015787-98-0
2-Methoxy-4-isopropyl-5-(2,4-diamino-5-pyrimidinyloxy)benzenesulfonamide
5-((2,4-Diaminopyrimidin-5-yl)oxy)-2-methoxy-4-(propan-2-yl)benzenesulfonamid
5-(2,4-diamino-pyrimidin-5-yloxy)-4-isopropyl-2-methoxy-benzenesulfonamide
5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
6K6L7E3F1L
CHEMBL3716057
GTPL9540
Gefapixant
Gefapixant [USAN]
HLWURFKMDLAKOD-UHFFFAOYSA-N
J3.556.891C
MK-7264
SCHEMBL1493905
UNII-6K6L7E3F1L
ZINC116342482
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Structure
Formula
C14H19N5O4S
Molecular Weight
353.404
Canonical SMILES
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
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InChI
InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
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InChIKey
HLWURFKMDLAKOD-UHFFFAOYSA-N
CAS
1015787-98-0
Physicochemical Property
logP
1.2127
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
156.44
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
24

"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: 24764487
SID: 49684536
ChEMBL ID
CHEMBL3716057
DrugBank ID
DB15097
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: PT03393, P2X purinoceptor 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
IC50 = 45 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT05900, P2X purinoceptor 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 70.79 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Gefapixant )
Drug Name Gefapixant
Company Merck, Roche
Indication
Cough
Phase 3
Cough
Phase 3
Overactive bladder
Phase 2
Target(s)
P2X purinoceptor 3 (P2RX3)
 Target Info 
Inhibitor