Details of the Drug

General Information of Drug (ID: DM9J35R)

Drug Name

GNF-PF-2094

Synonyms

GNF-Pf-2094; CHEMBL578928; AC1LF3VX; ChemDiv3_003176; MLS000555549; REGID_for_CID_697226; ZINC73452; MolPort-002-569-783; HMS2595H06; HMS3382F08; HMS1482A08; DNDI1388215; CCG-20329; BDBM50304834; STK839621; AKOS005624964; MCULE-1058130285; IDI1_021086; SMR000147266; SR-01000110418; SR-01000110418-1; BRD-K84805375-001-01-1; N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine; 2-N-benzyl-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine; N*2*-Benzyl-N*4*-cyclohexyl-6-methyl-pyrimidine-2,4-diamine

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

296.4

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H24N4
IUPAC Name: 2-N-benzyl-4-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
Canonical SMILES: CC1=CC(=NC(=N1)NCC2=CC=CC=C2)NC3CCCCC3
InChI: InChI=1S/C18H24N4/c1-14-12-17(21-16-10-6-3-7-11-16)22-18(20-14)19-13-15-8-4-2-5-9-15/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H2,19,20,21,22)
InChIKey: GDKCAAWSNQLXNX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 697226
TTD ID: D0ZY7X

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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3	Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
4	Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
5	Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
6	Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
7	Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
8	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
9	Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.