Details of the Drug

General Information of Drug (ID: DMJY15D)

Drug Name

PWT-33597

Synonyms

PI3 kinase alpha/mTOR dual inhibitor (cancer), Pathway Therapeutics

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): 2

Molecular Weight (mw)

588.6

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C26H30F2N8O4S
IUPAC Name: N-[4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-2-(dimethylamino)ethanesulfonamide
Canonical SMILES: CN(C)CCS(=O)(=O)NC1=CC=C(C=C1)C2=NC(=NC(=N2)N3CCOCC3)N4C5=C(C(=CC=C5)OC)N=C4C(F)F
InChI: InChI=1S/C26H30F2N8O4S/c1-34(2)13-16-41(37,38)33-18-9-7-17(8-10-18)23-30-25(35-11-14-40-15-12-35)32-26(31-23)36-19-5-4-6-20(39-3)21(19)29-24(36)22(27)28/h4-10,22,33H,11-16H2,1-3H3
InChIKey: GDCJHDUWWAKBIW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PI3-kinase alpha (PIK3CA)	TTEUNMR	PK3CA_HUMAN	Modulator	[2]
Serine/threonine-protein kinase mTOR (mTOR)	TTCJG29	MTOR_HUMAN	Modulator	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01407380) Study of PWT33597 Mesylate in Subjects With Advanced Malignancies. U.S. National Institutes of Health.
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
3	PIK3CA mutation H1047R is associated with response to PI3K/AKT/mTOR signaling pathway inhibitors in early phase clinical trials