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AG 85

CAT: 0013-GTR19195870-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195870-03Size:100 mg
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Description
AG85 is a dominant secreted antigen of Mycobacterium tuberculosis. It is extensively used in tuberculosis research for immunological studies, vaccine development, and as a diagnostic antigen in both in vitro and in vivo experimental models.
CAS Number
152503-91-8
Field of Research
Infectious Disease & Virology
Smiles
O=C1N=C (NC2=CC=C (C=C12) CN (C3=CC=C (C=C3) S (=O) (=O) N4C=CC=5C=CC=CC54) CC#C) C
Molecular Formula
C27H22N4O3S
Molecular Weight
482.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AG 85

structure given in first source

CAS Number152503-91-8
PubChem CID135564900
IUPAC Name6-[(4-indol-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
Molecular FormulaC27H22N4O3S
Molecular Weight482.6
XLogP3.7
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity972
SMILES
CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)S(=O)(=O)N4C=CC5=CC=CC=C54)C(=O)N1
InChI
InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32)
InChIKey
RZPDNDSSUGJDEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AG 85
CAS: 152503-91-8
CID: 135564900
Formula: C27H22N4O3S
MW: 482.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass482.14126175
Monoisotopic Mass482.14126175
Topological Polar Surface Area92.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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