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DS18561882

CAT: 1568-C18296-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C18296-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2227149-22-4
SKU
C18296-1mg
Smiles
CS (=O) (NC1=CC=C (C (N2CCC (C3=CC=C (N4C[C@H] (C) N (C) CC4) C (C) =C3O5) =C (C5=O) C2) =O) C=C1OC (F) (F) F) =O
Molecular Formula
C28H31F3N4O6S
Additionnal Information
DS18561882 is a potent, isozyme-selective, and orally available inhibitor of methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) with an IC50 value of 0.0063 μM. It exhibits complete tumor growth inhibition in a mouse xenograft model, and shows potential as an anti-cancer agent.

Chemical Information

N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide
CAS Number2227149-22-4
PubChem CID139486677
IUPAC NameN-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide
Molecular FormulaC28H31F3N4O6S
Molecular Weight608.6
XLogP3.3
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
C[C@H]1CN(CCN1C)C2=C(C3=C(C=C2)C4=C(CN(CC4)C(=O)C5=CC(=C(C=C5)NS(=O)(=O)C)OC(F)(F)F)C(=O)O3)C
InChI
InChI=1S/C28H31F3N4O6S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3/t16-/m0/s1
InChIKey
OQKAKSSZSQPTDZ-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide
CAS: 2227149-22-4
CID: 139486677
Formula: C28H31F3N4O6S
MW: 608.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.6
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass608.19164038
Monoisotopic Mass608.19164038
Topological Polar Surface Area117 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-130251-01DS18561882
A18867-100DS18561882 100mg
A18867-25DS18561882 25mg
A18867-10DS18561882 10mg
A18867-50DS18561882 50mg
A18867-5DS18561882 5mg
A18867-1DS18561882 1mg
A18867-10mM-DDS18561882 10mM * 1mL in DMSO

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