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OAT-2068

CAT: 0013-GTR19183924-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183924-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
OAT-2068 is a potent and selective small molecule inhibitor of mouse chitotriosidase (CHIT1), exhibiting over 140-fold selectivity versus mouse acidic mammalian chitinase (AMCase) . This tool compound is useful for in vitro and in vivo research to investigate the specific roles of CHIT1 in pulmonary and metabolic disease models.
CAS Number
2221950-65-6
Field of Research
Infectious Disease & Virology
Smiles
NC1=NNC (N2CCC (N3[C@@H] (CC4=CC=C (Cl) C=C4) CN (CC (C) C) [C@@H] (C) C3) CC2) =N1
Molecular Formula
C23H36ClN7
Molecular Weight
446.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1H-1,2,4-Triazol-3-amine, 5-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-1-piperazinyl]-1-piperidinyl]-
CAS Number2221950-65-6
PubChem CID145976153
IUPAC Name3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
Molecular FormulaC23H36ClN7
Molecular Weight446.0
XLogP4.9
Topological Polar Surface Area77.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity548
SMILES
C[C@H]1CN([C@H](CN1CC(C)C)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N
InChI
InChI=1S/C23H36ClN7/c1-16(2)13-30-15-21(12-18-4-6-19(24)7-5-18)31(14-17(30)3)20-8-10-29(11-9-20)23-26-22(25)27-28-23/h4-7,16-17,20-21H,8-15H2,1-3H3,(H3,25,26,27,28)/t17-,21-/m0/s1
InChIKey
WHDYUSOWFWKVTD-UWJYYQICSA-N
Chemical Structure
2D Structure
2D structure of 1H-1,2,4-Triazol-3-amine, 5-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-1-piperazinyl]-1-piperidinyl]-
CAS: 2221950-65-6
CID: 145976153
Formula: C23H36ClN7
MW: 446.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.0
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass445.2720719
Monoisotopic Mass445.2720719
Topological Polar Surface Area77.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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