Details of the Drug

General Information of Drug (ID: DMST0IN)

Drug Name

PMID21907142CJ

Synonyms

Example 1 (WO2011029803); GTPL7854; BDBM50432632

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

378.9

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H16ClFN4OS
IUPAC Name: N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
Canonical SMILES: C[C@]1(CCSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)Cl)F
InChI: InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[1]
Beta-site APP-cleaving enzyme 2 (BACE2)	TT69DB8	BACE2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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

Molecular Expression Atlas (MEA)

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References

1	Bace2 is a beta cell-enriched protease that regulates pancreatic beta cell function and mass. Cell Metab. 2011 Sep 7;14(3):365-77.