General Information of the Compound
Compound ID
CP0238288
Compound Name
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
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Synonyms
1130067-18-3
BDBM87245
CHEBI:131157
CHEMBL492797
ML272
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2-naphthamide
N-[2-[4-(2-keto-3H-benzimidazol-1-yl)piperidino]ethyl]-2-naphthamide;hydrochloride
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-2-naphthalenecarboxamide;hydrochloride
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
NCGC00386898-01
SCHEMBL2724877
US9453017, 3
VU0155056-1
VU0155056-2
VU0155056-3
VU0156056 (1)
cid_53481919
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Structure
Formula
C25H26N4O2
Molecular Weight
414.509
Canonical SMILES
O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
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InChI
InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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InChIKey
IXLLRNNFUYEADZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5497
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
70.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 25105704
SID: 103803372
ChEMBL ID
CHEMBL492797
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: PT01943, Phospholipase D1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000385 Calu-1 Homo sapiens (Human)  1
1
IC50 = 21 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 80 nM
2 IC50 = 81 nM
Protein ID: PT01153, Phospholipase D2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 380 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 240 nM
Clinical Information about the Compound
Drug 1 ( ML272 )
Drug Name ML272
Target(s)
Phospholipase D1 (PLD1)
Inhibitor