Details of the Drug

General Information of Drug (ID: DMZURA2)

Drug Name

PB-27

Synonyms

PB-27; CHEMBL192244; BDBM13327; tetrahydroquinoline (THQ)-based inhibitor 4i

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)

499.6

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H25N7O2S
IUPAC Name: N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(pyridin-2-ylmethyl)pyridine-2-sulfonamide
Canonical SMILES: CN1C=NC=C1CN2CC(CC3=C2C=CC(=C3)C#N)N(CC4=CC=CC=N4)S(=O)(=O)C5=CC=CC=N5
InChI: InChI=1S/C26H25N7O2S/c1-31-19-28-15-24(31)18-32-17-23(13-21-12-20(14-27)8-9-25(21)32)33(16-22-6-2-4-10-29-22)36(34,35)26-7-3-5-11-30-26/h2-12,15,19,23H,13,16-18H2,1H3
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]
Farnesyl protein transferase (Ftase)	TTXQKM3	FNTA_HUMAN ; FNTB_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
Farnesyl protein transferase (Ftase)	DTT	FNTB; FNTA	5.43E-01	-0.1	-0.4

Molecular Expression Atlas (MEA)

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References

1	Protein farnesyltransferase inhibitors exhibit potent antimalarial activity. J Med Chem. 2005 Jun 2;48(11):3704-13.