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OGT inhibitor 4a

CAT: 0127-BUP07226-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07226-01Size:5 mg
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CAS Number
2411972-44-4
Purity
=98%
Smiles
[C@@H](C(N(CC1=CC=CS1)CC(O)=O)=O)(NS(=O)(=O)C=2C=C3C(=CC2Cl)NC(=O)C=C3)C4=C(OC)C=CC=C4

Chemical Information

Ogt-IN-4
CAS Number2411972-44-4
PubChem CID134820950
IUPAC Name2-[[(2R)-2-[(7-chloro-2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-methoxyphenyl)acetyl]-(thiophen-2-ylmethyl)amino]acetic acid
Molecular FormulaC25H22ClN3O7S2
Molecular Weight576.0
XLogP2.9
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity1020
SMILES
COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CS2)CC(=O)O)NS(=O)(=O)C3=C(C=C4C(=C3)C=CC(=O)N4)Cl
InChI
InChI=1S/C25H22ClN3O7S2/c1-36-20-7-3-2-6-17(20)24(25(33)29(14-23(31)32)13-16-5-4-10-37-16)28-38(34,35)21-11-15-8-9-22(30)27-19(15)12-18(21)26/h2-12,24,28H,13-14H2,1H3,(H,27,30)(H,31,32)/t24-/m1/s1
InChIKey
AZINZNCYZJSBMU-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of Ogt-IN-4
CAS: 2411972-44-4
CID: 134820950
Formula: C25H22ClN3O7S2
MW: 576.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.0
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass575.0587701
Monoisotopic Mass575.0587701
Topological Polar Surface Area179 Ų
Heavy Atom Count38
Formal Charge0
Complexity1020
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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