Details of the Drug

General Information of Drug (ID: DMZPL63)

Drug Name

BB-823

Synonyms

139133-28-1

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)

430.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H30N4O3S
IUPAC Name: N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
Canonical SMILES: CCOC[C@H](CC(C)C)NS(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C
InChI: InChI=1S/C22H30N4O3S/c1-5-29-15-19(12-16(2)3)25-30(27,28)20-8-6-18(7-9-20)14-26-17(4)24-21-13-23-11-10-22(21)26/h6-11,13,16,19,25H,5,12,14-15H2,1-4H3/t19-/m0/s1
InChIKey: BCRDOIMCNBBVGM-IBGZPJMESA-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	Platelet-activating factor: the effector of protein-rich plasma extravasation and nitric oxide synthase induction in rat immune complex peritonitis. Br J Pharmacol. 1995 Feb;114(4):895-901.