Details of the Drug

General Information of Drug (ID: DM9V807)

Drug Name

PB-81

Synonyms

PB-81

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): 1

Molecular Weight (mw)

521.6

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H31N7O3S
IUPAC Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-4-ylsulfonylamino]acetamide
Canonical SMILES: CC(C)(C)NC(=O)CN(C1CC2=C(C=CC(=C2)C#N)N(C1)CC3=CN=CN3C)S(=O)(=O)C4=CC=NC=C4
InChI: InChI=1S/C26H31N7O3S/c1-26(2,3)30-25(34)17-33(37(35,36)23-7-9-28-10-8-23)21-12-20-11-19(13-27)5-6-24(20)32(15-21)16-22-14-29-18-31(22)4/h5-11,14,18,21H,12,15-17H2,1-4H3,(H,30,34)
InChIKey: VXYRLLDULVRHBY-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.