Details of the Drug

General Information of Drug (ID: DMZNAEQ)

Drug Name

GNF-PF-5411

Synonyms

CINCHONIDINE; Cinchonan-9-ol; cinchonine; alpha-Quinidine; 485-71-2; GNF-PF-5411; 118-10-5; MLS002637808; NSC5364; .alpha.-Quinidine; NSC 5364; Cinchonan-9-ol, (8.alpha.,9R)-; Cinchonan-9-ol, (9S)-; (8alpha,9R)Cinchonan-9-ol; a-quinidine; (8-alpha,9R)-Cinchonan-9-ol; EINECS 207-622-3; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol; SMR001488502; AI3-15317; 4-quinolyl-(5-vinylquinuclidin-2-yl)methanol; 2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-; (+)-Quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

294.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H22N2O
IUPAC Name: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
Canonical SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2
InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2757
CAS Number: 485-71-2
TTD ID: D05ROV
VARIDT ID: DR01464

Combinatorial Drugs (CBD)

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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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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies. J Med Chem. 1993 Apr 30;36(9):1136-45.
2	Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.