Details of the Drug

General Information of Drug (ID: DMA4XGL)

Drug Name

1-phenylbiguanide

Synonyms

phenylbiguanide; 1-Phenylbiguanide; Phenyl biguanide; 102-02-3; Phenyldiguanide; Phenylguanide; phenyl diguanide; N-Phenyl-N'-guanylguanidine; N-phenylimidodicarbonimidic diamide; Biguanide, phenyl-; Imidodicarbonimidic diamide, N-phenyl-; UNII-W8PKA3T2I3; BIGUANIDE, 1-PHENYL-; C8H11N5; N-Phenyl-imidocarbonimidic diamide; EINECS 202-998-5; W8PKA3T2I3; CHEMBL13791; CHEBI:75377; P 1426; Imidodicarbonimidicdiamide, N-phenyl-; 1-(diaminomethylidene)-2-phenylguanidine; SR-01000075565; N-phenylbiguanide; N'-phenylbiguanide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

177.21

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C8H11N5
IUPAC Name: 1-(diaminomethylidene)-2-phenylguanidine
Canonical SMILES: C1=CC=C(C=C1)N=C(N)N=C(N)N
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)
InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4780
ChEBI ID: CHEBI:75377
CAS Number: 102-02-3
TTD ID: D0H4NK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Agonist	[2]
5-HT 3B receptor (HTR3B)	TTR6K75	5HT3B_HUMAN	Agonist	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 3B receptor (HTR3B)	DTT	HTR3B	3.82E-01	0.04	0.1
5-HT 3A receptor (HTR3A)	DTT	HTR3A	6.60E-01	1.08E-02	0.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2284).
2	Allosteric interactions among agonists and antagonists at 5-hydroxytryptamine3 receptors. J Neurochem. 1995 Jul;65(1):104-10.
3	Pharmacological comparison of human homomeric 5-HT3A receptors versus heteromeric 5-HT3A/3B receptors. Neuropharmacology. 2001 Aug;41(2):282-4.