General Information of the Compound
Compound ID
CP0870868
Compound Name
1-Bromo-3,4-dihydronaphthalene-2-carboxaldehyde guanylhydrazone
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Structure
Formula
C12H13BrN4
Molecular Weight
293.168
Canonical SMILES
N=C(N)N/N=C/C1=C(Br)c2ccccc2CC1
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InChI
InChI=1S/C12H13BrN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)/b16-7+
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InChIKey
DZDKQRKYPDECHO-FRKPEAEDSA-N
Physicochemical Property
logP
2.20767
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
74.26
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 44588415
ChEMBL ID
CHEMBL456599
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: PT06335, Envelope glycoprotein gp70
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000209 HEC-1 Homo sapiens (Human)  1
1
IC50 = 4900 nM
   TI
   LI
   LO
   TS
Protein ID: PT06742, Gag polyprotein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000209 HEC-1 Homo sapiens (Human)  1
1
IC50 = 7800 nM
   TI
   LI
   LO
   TS