Details of the Drug

General Information of Drug (ID: DMSA27Z)

Drug Name

MK-6186

Synonyms

MK-6186; UNII-K3978U665M; 1034474-19-5; K3978U665M; MK 6186; SCHEMBL2878768; CHEMBL1939499; FZBAOOQVQXATRL-UHFFFAOYSA-N; ZINC73240561; DB12999; DA-16093; 3-(1-((1H-pyrazolo[3,4-b]pyridin-3-yl)methyl)-5-chloro-1H-indazol-4-yloxy)-5-chlorobenzonitrile; FT-0726721; 3-((1-((2H-pyrazolo[3,4-b]pyridin-3-yl)methyl)-5-chloro-1H-indazol-4-yl)oxy)-5-chlorobenzonitrile; 3-chloro-5-{[5-chloro-1-(1H-pyrazolo[3,4- b]pyridin-3-ylmethyl)-1H-indazol-4-yl]oxy}benzonitrile

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

435.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H12Cl2N6O
IUPAC Name: 3-chloro-5-[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)indazol-4-yl]oxybenzonitrile
Canonical SMILES: C1=CC2=C(NN=C2N=C1)CN3C4=C(C=N3)C(=C(C=C4)Cl)OC5=CC(=CC(=C5)C#N)Cl
InChI: InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
InChIKey: FZBAOOQVQXATRL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24988948
CAS Number: 1034474-19-5
UNII: K3978U665M
DrugBank ID: DB12999
TTD ID: D03PKJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01152255) MK6186 in HIV-1 Infected Patients (MK-6186-007 AM2). U.S. National Institutes of Health.
2	Antiviral activity and in vitro mutation development pathways of MK-6186, a novel nonnucleoside reverse transcriptase inhibitor. Antimicrob Agents Chemother. 2012 Jun;56(6):3324-35.