General Information of the Compound
Compound ID
CP0462221
Compound Name
2-Benzyl-naphthalen-1-ol
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Synonyms
1-Naphthalenol, 2-(phenylmethyl)-
2-(Phenylmethyl)-1-naphthalenol
2-(phenylmethyl)-1-naphthol
2-Benzyl-1-hydroxynaphthalene
2-Benzyl-1-naphthol
2-Benzyl-naphthalen-1-ol
2-Benzyl-naphthalen-1-ol(DuP 654)
2-benzylnaphthalen-1-ol
2-phenylmethyl-1-naphthol
2-phenylmethyl1-naphthol
36441-32-4
4-06-00-04990 (Beilstein Handbook Reference)
96251IH9OJ
AC1L4NCB
AC1Q7AVK
BDBM50004679
BRN 1965326
CHEMBL85000
CZTSOXCSVFEFIK-UHFFFAOYSA-N
DTXSID00189965
DUP-654
DuP-654
DuP654
Dup 654
SCHEMBL664782
UNII-96251IH9OJ
ZINC1485058
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Structure
Formula
C17H14O
Molecular Weight
234.298
Canonical SMILES
Oc1c(Cc2ccccc2)ccc2ccccc12
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InChI
InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2
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InChIKey
CZTSOXCSVFEFIK-UHFFFAOYSA-N
CAS
36441-32-4
Physicochemical Property
logP
4.1362
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
20.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
18

"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: 160268
SID: 12014325
ChEMBL ID
CHEMBL85000
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  2
1
IC50 = 6.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( DuP-654 )
Drug Name DuP-654
Company Bristol-Myers Squibb Pharma Co
Indication
Pruritus
Discontinued in Phase 2
Target(s)
Arachidonate 5-lipoxygenase (5-LOX)
 Target Info 
Inhibitor