Details of the Drug

General Information of Drug (ID: DMMGWXQ)

Drug Name

FR-900452

Synonyms

101706-33-6

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)

411.5

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H25N3O3S
IUPAC Name: (3S)-1-methyl-3-[(1S)-1-[(2S,3E,5R)-5-(methylsulfanylmethyl)-6-oxo-3-(2-oxocyclopent-3-en-1-ylidene)piperazin-2-yl]ethyl]-3H-indol-2-one
Canonical SMILES: C[C@@H]([C@H]1C2=CC=CC=C2N(C1=O)C)[C@H]3/C(=C\\4/CC=CC4=O)/N[C@H](C(=O)N3)CSC
InChI: InChI=1S/C22H25N3O3S/c1-12(18-13-7-4-5-9-16(13)25(2)22(18)28)19-20(14-8-6-10-17(14)26)23-15(11-29-3)21(27)24-19/h4-7,9-10,12,15,18-19,23H,8,11H2,1-3H3,(H,24,27)/b20-14+/t12-,15-,18-,19-/m0/s1
InChIKey: UAPDNDKYPBHNQT-WVPMBWLTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Modulator	[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
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

Molecular Expression Atlas (MEA)

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References

1	FR-900452, a specific antagonist of platelet activating factor (PAF) produced by Streptomyces phaeofaciens. I. Taxonomy, fermentation, isolation, a... J Antibiot (Tokyo). 1986 Feb;39(2):198-204.