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TAK-828F

CAT: 0013-GTR19204692-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204692-02Size:100 mg
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Description
TAK-828F is a potent, selective, and orally bioavailable inverse agonist of RORγt, demonstrating low nanomolar activity in biochemical and cellular assays. This small molecule is a valuable research tool for investigating the role of RORγt in immunological diseases, supporting both in vitro and in vivo experimental studies.
CAS Number
1854901-94-2
Field of Research
Epigenetics & Chromatin, Metabolism Research
Smiles
C (NC=1C=C2C (=C (F) C1) C (C) (C) CC2) (=O) [C@H]3C=4C (CCN3C (=O) [C@H]5C[C@@H] (CC (O) =O) C5) =NC (OC) =CC4
Molecular Formula
C28H32FN3O5
Molecular Weight
509.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
CAS Number1854901-94-2
PubChem CID118622692
IUPAC Name2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
Molecular FormulaC28H32FN3O5
Molecular Weight509.6
XLogP3.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity893
SMILES
CC1(CCC2=C1C(=CC(=C2)NC(=O)[C@H]3C4=C(CCN3C(=O)C5CC(C5)CC(=O)O)N=C(C=C4)OC)F)C
InChI
InChI=1S/C28H32FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-5,13-15,17,25H,6-12H2,1-3H3,(H,30,35)(H,33,34)/t15?,17?,25-/m1/s1
InChIKey
ICMFYVOUDGRBLG-NJMNTPMDSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
CAS: 1854901-94-2
CID: 118622692
Formula: C28H32FN3O5
MW: 509.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass509.23259929
Monoisotopic Mass509.23259929
Topological Polar Surface Area109 Ų
Heavy Atom Count37
Formal Charge0
Complexity893
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

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