Details of the Drug

General Information of Drug (ID: DMBEHA5)

Drug Name

PMID15724976C1

Synonyms

AC1NQPIE; GTPL7507

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

196.23

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H14N3O2+
IUPAC Name: 3-(2-nitroanilino)propylazanium
Canonical SMILES: C1=CC=C(C(=C1)NCCC[NH3+])[N+](=O)[O-]
InChI: InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1
InChIKey: GVGDDEYVTBKACE-UHFFFAOYSA-O

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone acetyltransferase KAT2B (KAT2B)	TTVK7SB	KAT2B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Selective small molecules blocking HIV-1 Tat and coactivator PCAF association. J Am Chem Soc. 2005 Mar 2;127(8):2376-7.