Details of the Drug

General Information of Drug (ID: DM8LGWR)

Drug Name

LY-2811376

Synonyms

LY2811376; 1194044-20-6; (S)-4-(2,4-Difluoro-5-(pyrimidin-5-yl)phenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine; LY-2811376; LY 2811376; UNII-UR18YJ97SJ; UR18YJ97SJ; CHEMBL2333941; (4s)-4-[2,4-Difluoro-5-(Pyrimidin-5-Yl)phenyl]-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine; (4S)-4-[2,4-Difluoro-5-(5-pyrimidinyl)phenyl]-5,6-dihydro-4-methyl-4H-1,3-thiazin-2-amine; J-501480; MJQMRGWYPNIERM-HNNXBMFYSA-N; 4H-1,3-Thiazin-2-amine, 4-(2,4-difluoro-5-(5-pyrimidinyl)phenyl)-5,6-dihydro-4-methyl-, (4S)-; 4H-1,3-Thiazin-2-amine,

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

320.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H14F2N4S
IUPAC Name: (4S)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
Canonical SMILES: C[C@]1(CCSC(=N1)N)C2=C(C=C(C(=C2)C3=CN=CN=C3)F)F
InChI: InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 44251605
CAS Number: 1194044-20-6
DrugBank ID: DB13065
TTD ID: D0N1BF
INTEDE ID: DR1807

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Beta-secretase (BACE)	DTT	NO-GeName	6.98E-04	1.03	2.84
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	9.81E-01	2.72E-01	6.95E-01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6936).
2	Neurodegenerative disease: Inhibiting beta-secretase in humans. Nature Reviews Drug Discovery 11, 21 (January 2012).
3	Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J Neurosci. 2011 Nov 16;31(46):16507-16.