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IL-17A inhibitor 3

CAT: 0013-GTR19240390-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240390-01Size:50 mg
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Description
IL-17A Inhibitor 3 (Example 602) is a potent small molecule antagonist of interleukin-17A, suitable for investigating IL-17 pathway biology. It is a valuable research tool for preclinical in vitro and in vivo studies in autoimmune and inflammatory diseases, including psoriasis models.
CAS Number
2632336-05-9
Field of Research
Immunology & Inflammation; Pharmacology & Drug Discovery
Smiles
[C@@H] (NC (=O) C=1N (CC) N=CC1) (C (NC2=C (F) C=C ([C@@H] (C (C (=O) N3C[C@@H] (C) N (C) CC3) NC (C (F) C4CC4) =O) C) C=C2) =O) [C@]5 (CC[C@H] (C) CC5) [H]
Molecular Formula
C36H51F2N7O4
Molecular Weight
683.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(1S)-2-[4-[(2S)-3-[(2-cyclopropyl-2-fluoroacetyl)amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CAS Number2632336-05-9
PubChem CID156189059
IUPAC NameN-[(1S)-2-[4-[(2S)-3-[(2-cyclopropyl-2-fluoroacetyl)amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
Molecular FormulaC36H51F2N7O4
Molecular Weight683.8
XLogP4.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1170
SMILES
CCN1C(=CC=N1)C(=O)N[C@@H](C2CCC(CC2)C)C(=O)NC3=C(C=C(C=C3)[C@H](C)C(C(=O)N4CCN([C@@H](C4)C)C)NC(=O)C(C5CC5)F)F
InChI
InChI=1S/C36H51F2N7O4/c1-6-45-29(15-16-39-45)33(46)42-32(25-9-7-21(2)8-10-25)35(48)40-28-14-13-26(19-27(28)37)23(4)31(41-34(47)30(38)24-11-12-24)36(49)44-18-17-43(5)22(3)20-44/h13-16,19,21-25,30-32H,6-12,17-18,20H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t21?,22-,23+,25?,30?,31?,32+/m1/s1
InChIKey
YGWVRVAWUCLTFF-FXZRSBMZSA-N
Chemical Structure
2D Structure
2D structure of N-[(1S)-2-[4-[(2S)-3-[(2-cyclopropyl-2-fluoroacetyl)amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CAS: 2632336-05-9
CID: 156189059
Formula: C36H51F2N7O4
MW: 683.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.8
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass683.39705946
Monoisotopic Mass683.39705946
Topological Polar Surface Area129 Ų
Heavy Atom Count49
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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