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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 1672665-49-4
TTD ID: D0C9PZ

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)