Details of the Drug

General Information of Drug (ID: DMJAVN7)

Drug Name

GSK3186899

Synonyms

CHEMBL4563818; 1972617-87-0; 3,3,3-Trifluoro-N-(trans-4-((3-((S)-2-methylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)cyclohexyl)propane-1-sulfonamide; SCHEMBL17948393; SCHEMBL20878264; SCHEMBL20878281; BDBM50517287; TQ0152; DDD-853651; SB18814; HY-112622; CS-0058580; 3,3,3-trifluoro-N-((1S,4r)-4-((3-((S)-2-methylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)cyclohexyl)propane-1-sulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Leishmaniasis	1F54	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

491.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C19H28F3N7O3S
IUPAC Name: 3,3,3-trifluoro-N-[4-[[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]propane-1-sulfonamide
Canonical SMILES: C[C@H]1CN(CCO1)C2=NNC3=NC(=NC=C32)NC4CCC(CC4)NS(=O)(=O)CCC(F)(F)F
InChI: InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13?,14?/m0/s1
InChIKey: RQWCISVRFNZHMJ-HSBZDZAISA-N

Cross-matching ID

PubChem CID: 122429808
TTD ID: DN9IC4

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 12 (CDK12)	TTJ21A9	CDK12_HUMAN	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 (NCT03874234) Safety, Tolerability and Pharmacokinetics (PKs) Investigation of GSK3186899 in Healthy Subjects. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of GlaxoSmithKline.