General Information of the Compound
Compound ID
CP0006468
Compound Name
1-phenylbiguanide
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Synonyms
1-(diaminomethylidene)-2-phenylguanidine
1-Phenylbiguanide
1-phenylbiguanide
102-02-3
BIGUANIDE, 1-PHENYL-
Biguanide, phenyl-
C8H11N5
CHEBI:75377
CHEMBL13791
EINECS 202-998-5
Imidodicarbonimidic diamide, N-phenyl-
Imidodicarbonimidicdiamide, N-phenyl-
N'-phenylbiguanide
N-Phenyl-N'-guanylguanidine
N-Phenyl-imidocarbonimidic diamide
N-phenylbiguanide
N-phenylimidodicarbonimidic diamide
P 1426
Phenyl biguanide
Phenyldiguanide
Phenylguanide
SR-01000075565
UNII-W8PKA3T2I3
W8PKA3T2I3
phenyl diguanide
phenylbiguanide
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Structure
Formula
C8H11N5
Molecular Weight
177.211
Canonical SMILES
NC(=N)NC(N)=Nc1ccccc1
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InChI
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
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InChIKey
CUQCMXFWIMOWRP-UHFFFAOYSA-N
Physicochemical Property
logP
0.11587
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
100.28
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 4780
SID: 15147255
ChEMBL ID
CHEMBL13791
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: PT06391, Trace amine-associated receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-phenylbiguanide )
Drug Name 1-phenylbiguanide
Target(s)
5-HT 3A receptor (HTR3A)
Agonist