General Information of the Compound
Compound ID
CP0198486
Compound Name
US10597366, Compound 163
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Synonyms
1672665-49-4
3-(((1S)-2,2-Difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1hinden-4-yl)oxy)-5-fluorobenzonitrile
3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile
6O16716DXP
79A
AKOS030526641
Benzonitrile, 3-(((1S)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl)oxy)-5-fluoro-
HY-12867
ONBSHRSJOPSEGS-INIZCTEOSA-N
PT-2385
PT2385
PT2385,1672665-49-4, PT 2385,PT-2385
SCHEMBL16555810
UNII-6O16716DXP
ZINC230453533
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Structure
Formula
C17H12F3NO4S
Molecular Weight
383.347
Canonical SMILES
CS(=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c2CC(F)(F)[C@@H](O)c12
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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
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InChIKey
ONBSHRSJOPSEGS-INIZCTEOSA-N
Physicochemical Property
logP
3.11798
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
87.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 91754484
ChEMBL ID
CHEMBL4173075
DrugBank ID
DB16055
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03628, Endothelial PAS domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000244 786-O Homo sapiens (Human)  4
1
EC50 = 27 nM
   TI
   LI
   LO
   TS
2
EC50 = 41 nM
   TI
   LI
   LO
   TS
3
EC50 = 46 nM
   TI
   LI
   LO
   TS
4
EC50 = 158 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12 nM
Clinical Information about the Compound
Drug 1 ( PT2385 )
Drug Name PT2385
Company Peloton Therapeutics Dallas, TX
Indication
Recurrent glioblastoma
Phase 2
Von hippel-lindau disease
Phase 2
Brain cancer
Investigative
Target(s)
Hypoxia-inducible factor 2 alpha (HIF-2A)
Inhibitor
HIF1-alpha messenger RNA (HIF1A mRNA)
Inhibitor
HIF2-alpha messenger RNA (EPAS1 mRNA)
Inhibitor