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ANA-12 1mg

CAT: 0628-A13877-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13877-1Size:1 mg
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CAS Number
219766-25-3

Chemical Information

N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide

ANA-12 is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino--caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as an antidepressant, an anxiolytic drug and a tropomyosin-related kinase B receptor antagonist. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It is functionally related to a 2-aminohexano-6-lactam and an anthranilic acid.

CAS Number219766-25-3
PubChem CID2799722
IUPAC NameN-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
Molecular FormulaC22H21N3O3S
Molecular Weight407.5
XLogP4.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity628
SMILES
C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
InChIKey
TUSCYCAIGRVBMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
CAS: 219766-25-3
CID: 2799722
Formula: C22H21N3O3S
MW: 407.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass407.13036271
Monoisotopic Mass407.13036271
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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