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CHEMISTRY
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2 Drugs in Development

2 Drugs in Development

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Also known as: Ezurpimtrostat [inn], Ms6lgw5jfk, Gns561, Gns-561, 2-((4-chlorobenzyl)amino)-4-(4-tert-butylaminopiperidin-1-yl)quinoline, 2-quinolinamine, n-((4-chlorophenyl)methyl)-4-(4-((1,1-dimethylethyl)amino)-1-piperidinyl)-

Molecular Formula

C₂₅H₃₁ClN₄

Molecular Weight

423.0 g/mol

InChI Key

QVXSJSXAVQJXOV-UHFFFAOYSA-N

FDA UNII

MS6LGW5JFK

Ezurpimtrostat is an orally bioavailable, quinolone-derived, small molecule inhibitor of palmitoyl-protein thioesterase 1 (PPT1), with potential antineoplastic activity. Upon oral administration, ezurpimtrostat targets and inhibits the activity of PPT1 and induces lysosomal disruption, which results in the inhibition of autophagy and the induction of apoptosis via caspase activation. This may inhibit tumor cell proliferation and tumor growth. PPT1, a lysosomal thioesterase that plays an important role in lysosomal function and autophagy, is overexpressed in certain cancers.

1 2D Structure

Ezurpimtrostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine

2.1.2 InChI

InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)

2.1.3 InChI Key

QVXSJSXAVQJXOV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC1CCN(CC1)C2=CC(=NC3=CC=CC=C32)NCC4=CC=C(C=C4)Cl

2.2 Other Identifiers

2.2.1 UNII

MS6LGW5JFK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ezurpimtrostat [inn]

2. Ms6lgw5jfk

3. Gns561

4. Gns-561

5. 2-((4-chlorobenzyl)amino)-4-(4-tert-butylaminopiperidin-1-yl)quinoline

6. 2-quinolinamine, N-((4-chlorophenyl)methyl)-4-(4-((1,1-dimethylethyl)amino)-1-piperidinyl)-

7. 1914148-72-3

8. Unii-ms6lgw5jfk

9. Gns-561 [who-dd]

10. Schembl17713568

11. Gtpl11991

12. Hy-137978

13. Cs-0143466

14. 4-[4-(tert-butylamino)piperidin-1-yl]-n-[(4-chlorophenyl)methyl]quinolin-2-amine

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₁ClN₄
Molecular Weight	423.0 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	422.2237247 g/mol
Monoisotopic Mass	422.2237247 g/mol
Topological Polar Surface Area	40.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	520
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1