Details of the Drug

General Information of Drug (ID: DMIR21F)

Drug Name

PFK-158

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

328.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H11F3N2O
IUPAC Name: (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
Canonical SMILES: C1=CC(=CC2=C1C=CC(=N2)/C=C/C(=O)C3=CC=NC=C3)C(F)(F)F
InChI: InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+
InChIKey: IAJOMYABKVAZCN-AATRIKPKSA-N

Cross-matching ID

Combinatorial Drugs (CBD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Renal carcinoma antigen NY-REN-56 (PFKFB3)	TTTHMQJ	F263_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02044861) Phase 1 Safety Study of ACT-PFK-158, 2HCl in Patients With Advanced Solid Malignancies. U.S. National Institutes of Health.
2	Discovery of a PFKFB3 inhibitor for phase I trial testing that synergizes with the B-Raf inhibitor vemurafenib. Cancer Metab. 2014; 2(Suppl 1): P14.