General Information of the Compound
Compound ID
CP0046381
Compound Name
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]
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Synonyms
HOE 144
107254-86-4
3A35O9G3YZ
5-NITRO-2-(3-PHENYLPROPYLAMINO)-BENZOIC ACID
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]
5-Nitro-2-(3-phenylpropylamino)benzoic Acid (NPPB)
5-Nitro-2-(3-phenylpropylamino)benzoic acid
5-nitro-2-(3-phenylpropylamino) benzoic acid
5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
AC1L1IEV
ACMC-20c9kv
Benzoic acid, 5-nitro-2-((3-phenylpropyl)amino)-
Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-
CHEBI:34457
HOE 144
HOE-144
NPPB
SR-01000075336
Spectrum2_001477
Spectrum4_000338
Spectrum_001814
Tocris-0593
UNII-3A35O9G3YZ
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Structure
Formula
C16H16N2O4
Molecular Weight
300.314
Canonical SMILES
OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O
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InChI
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
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InChIKey
WBSMIPAMAXNXFS-UHFFFAOYSA-N
CAS
107254-86-4
Physicochemical Property
logP
3.3377
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
92.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 4549
SID: 14849531
ChEMBL ID
CHEMBL1256759
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 5.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02149, Transient receptor potential cation channel subfamily A member 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 320 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NPPB )
Drug Name NPPB
Target(s)
Transformation-sensitive protein p120 (TRPA1)
 Target Info 
Activator
Calcium-dependent chloride channel anoctamin (ANO)
 Target Info 
Blocker (channel blocker)