Details of the Drug

General Information of Drug (ID: DM2348V)

• Drug Name: PP-242
• Synonyms: PP242; TORKinib

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 308.34
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H16N6O
  IUPAC Name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
  Canonical SMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N
  InChI: InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
  InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 135565635
  ChEBI ID: CHEBI:90679
  CAS Number: 1092351-67-1
  TTD ID: D0H2CM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PAS domain-containing serine/threonine-protein kinase (PASK)	TTC0V1J	PASK_HUMAN	Inhibitor	[1]
Serine/threonine-protein kinase mTOR (mTOR)	TTCJG29	MTOR_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
116 kDa U5 small nuclear ribonucleoprotein component (EFTUD2)	OT3X7QG2	U5S1_HUMAN	Gene/Protein Processing	[2]
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (EBP)	OTSMGKXQ	EBP_HUMAN	Gene/Protein Processing	[2]
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR)	OTRT3F3U	HMDH_HUMAN	Gene/Protein Processing	[2]
3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (HSD17B7)	OTV7VOV3	DHB7_HUMAN	Gene/Protein Processing	[2]
7-dehydrocholesterol reductase (DHCR7)	OTLILBUI	DHCR7_HUMAN	Gene/Protein Processing	[2]
Acetyl-coenzyme A synthetase, cytoplasmic (ACSS2)	OTB1FZJU	ACSA_HUMAN	Gene/Protein Processing	[2]
Acid ceramidase (ASAH1)	OT1DNGXL	ASAH1_HUMAN	Gene/Protein Processing	[2]
Acyl-CoA 6-desaturase (FADS2)	OTUX531P	FADS2_HUMAN	Gene/Protein Processing	[2]
Aldehyde dehydrogenase family 3 member A2 (ALDH3A2)	OT714BUO	AL3A2_HUMAN	Gene/Protein Processing	[2]
Aldo-keto reductase family 1 member A1 (AKR1A1)	OTZT9NOW	AK1A1_HUMAN	Gene/Protein Processing	[2]

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
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

References

• [1] Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9.
• [2] Marine biogenics in sea spray aerosols interact with the mTOR signaling pathway. Sci Rep. 2019 Jan 24;9(1):675.