Details of the Drug

General Information of Drug (ID: DM7K36E)

Drug Name

NB-325

Synonyms

PEHMB; Polyethylene hexamethylene biguanide

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

495.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

16

Hydrogen Bond Donor Count

10

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C16H36Cl2N14
IUPAC Name: [amino-[[N'-[2-[[amino(cyano)methylidene]amino]ethyl]carbamimidoyl]amino]methylidene]-[6-[amino-[[N'-(2-aminoethyl)carbamimidoyl]amino]methylidene]azaniumylhexyl]azanium;dichloride
Canonical SMILES: C(CCC[NH+]=C(N)NC(=NCCN=C(C#N)N)N)CC[NH+]=C(N)NC(=NCCN)N.[Cl-].[Cl-]
InChI: InChI=1S/C16H34N14.2ClH/c17-5-8-27-15(22)29-13(20)25-6-3-1-2-4-7-26-14(21)30-16(23)28-10-9-24-12(19)11-18;;/h1-10,17H2,(H2,19,24)(H5,20,22,25,27,29)(H5,21,23,26,28,30);2*1H
InChIKey: CNGBVJCBMLEXDO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 4 (CXCR4)	TTBID49	CXCR4_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Human immunodeficiency virus infection

ICD Disease Classification

1C62

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-X-C chemokine receptor type 4 (CXCR4)	DTT	CXCR4	7.10E-15	-0.4	-0.69

Molecular Expression Atlas (MEA)

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. (Target id: 71).