Details of the Drug

General Information of Drug (ID: DMCWSJP)

Drug Name

SCH51866

Synonyms

SCH 51866; SCH-51866

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)

389.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H18F3N5O
IUPAC Name: (11S,15R)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
Canonical SMILES: CN1C(=O)C2=C(N=C(N2)CC3=CC=C(C=C3)C(F)(F)F)N4C1=N[C@@H]5[C@H]4CCC5
InChI: InChI=1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m0/s1
InChIKey: JOSMPBVYYKRYLG-QWHCGFSZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 1A (PDE1A)	TT73TEJ	PDE1A_HUMAN	Inhibitor	[2]
Phosphodiesterase 1B (PDE1B)	TT3ZS42	PDE1B_HUMAN	Inhibitor	[2]
Phosphodiesterase 1C (PDE1C)	TTW2HRK	PDE1C_HUMAN	Inhibitor	[2]
Phosphodiesterase 5A (PDE5A)	TTJ0IQB	PDE5A_HUMAN	Inhibitor	[2]
Phosphodiesterase 7B (PDE7B)	TTWIEY9	PDE7B_HUMAN	Inhibitor	[3]
Phosphodiesterase 9 (PDE9)	TTZOEBC	PDE9A_HUMAN	Inhibitor	[4]

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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
Phosphodiesterase 9 (PDE9)	DTT	PDE9A	8.73E-03	0.07	0.36

Molecular Expression Atlas (MEA)

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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: 5270).
2	Antiplatelet and antiproliferative effects of SCH 51866, a novel type 1 and type 5 phosphodiesterase inhibitor. J Cardiovasc Pharmacol. 1996 Dec;28(6):862-9.
3	Identification of human PDE7B, a cAMP-specific phosphodiesterase. Biochem Biophys Res Commun. 2000 May 19;271(3):575-83.
4	Isolation and characterization of PDE9A, a novel human cGMP-specific phosphodiesterase. J Biol Chem. 1998 Jun 19;273(25):15559-64.