General Information of the Compound
Compound ID
CP0395625
Compound Name
6-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3,3-dimethyl-2-oxoindole-1-carboxamide
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Synonyms
PF-03227077
PF-03382792
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Structure
Formula
C23H32FN3O4
Molecular Weight
433.524
Canonical SMILES
CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc12
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InChI
InChI=1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)
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InChIKey
AGMOFKKOVMRGAK-UHFFFAOYSA-N
CAS
1400811-63-3
Physicochemical Property
logP
2.413
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
82.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 71451950
SID: 163471603
ChEMBL ID
CHEMBL2179582
DrugBank ID
DB12949
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  7
1
EC50 = 0.8 nM
   TI
   LI
   LO
   TS
2
EC50 = 0.9 nM
   TI
   LI
   LO
   TS
3
EC50 = 1.2 nM
   TI
   LI
   LO
   TS
4
EC50 = 1.3 nM
   TI
   LI
   LO
   TS
5
Ki = 2.7 nM
   TI
   LI
   LO
   TS
6
Ki = 4.6 nM
   TI
   LI
   LO
   TS
7
Ki = 6.8 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 6.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01897, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 = 1.15 nM
   TI
   LI
   LO
   TS
2
EC50 = 1.52 nM
   TI
   LI
   LO
   TS
3
EC50 = 2.15 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PF-03382792 )
Drug Name PF-03382792
Company Pfizer Inc