Details of the Drug

General Information of Drug (ID: DMCSN69)

Drug Name
PT2385
Synonyms
ONBSHRSJOPSEGS-INIZCTEOSA-N; PT-2385; UNII-6O16716DXP; 1672665-49-4; 6O16716DXP; SCHEMBL16555810; ZINC230453533; AKOS030526641; HY-12867; PT2385,1672665-49-4, PT 2385,PT-2385; Benzonitrile, 3-(((1S)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl)oxy)-5-fluoro-; 3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile; 3-(((1S)-2,2-Difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1hinden-4-yl)oxy)-5-fluorobenzonitrile; 79A
Indication
Disease Entry ICD 11 Status REF
Recurrent glioblastoma 2A00.00 Phase 2 [1]
Von hippel-lindau disease 5A75 Phase 2 [1]
Brain cancer 2A00 Investigative [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 383.3
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H12F3NO4S
IUPAC Name
3-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
Canonical SMILES
CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
InChI
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKey
ONBSHRSJOPSEGS-INIZCTEOSA-N
Cross-matching ID
PubChem CID
91754484
ChEBI ID
CHEMBL4173075
CAS Number
1672665-49-4
UNII
6O16716DXP
DrugBank ID
DB16055
TTD ID
D0C9PZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HIF1-alpha messenger RNA (HIF1A mRNA) TTSN6QU HIF1A_HUMAN Inhibitor [1]
HIF2-alpha messenger RNA (EPAS1 mRNA) TTWPA54 EPAS1_HUMAN Inhibitor [3]
Hypoxia-inducible factor 2 alpha (HIF-2A) TTDMLNT EPAS1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Hypoxia-inducible factor 2: a novel target in gliomas.Future Med Chem. 2018 Sep 1;10(18):2227-2236.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)