Coformycin , Adenosine deaminase inhibitor, CAS No.11033-22-0, Adenosine deaminase inhibitor

CAS: 11033-22-0 Cat. No.: C670931 Molecular Weight: 284.27 PubChem CID: 25447

Synonyms

coformycin | IMIDAZO(4,5-D)(1,3)DIAZEPIN-8-OL, 3,4,7,8-TETRAHYDRO-3-.BETA.-D-RIBOFURANOSYL-, (8R)- | SCHEMBL442534 | NSC-277817 | Imidazo(4,5-d)(1,3)diazepin-8-ol, 3,4,7,8-tetrahydro-3-beta-D-ribofuranosyl-, (R)- | AKOS040745679 | CHEMBL284483 | Imidazo[4

Storage

Room temperature

Specifications

Synonyms

coformycin | IMIDAZO(4, 5-D)(1, 3)DIAZEPIN-8-OL, 3, 4, 7, 8-TETRAHYDRO-3-.BETA.-D-RIBOFURANOSYL-, (8R)- | SCHEMBL442534 | NSC-277817 | Imidazo(4, 5-d)(1, 3)diazepin-8-ol, 3, 4, 7, 8-tetrahydro-3-beta-D-ribofuranosyl-, (R)- | AKOS040745679 | CHEMBL284483 | Imidazo[4

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Adenosine deaminase inhibitor

Product Properties

• ALogP: -3.1

Names and Identifiers

• Canonical Smiles: C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O
• IUPAC Name: (2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N
• INCHI: 1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
• Isomeric SMILES: C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
• PubChem CID: 25447
• Molecular Weight: 284.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pentoses Imidazodiazepines 1,3-diazepines N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Formamidines Carboxamidines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - Imidazo-meta-diazepine - Imidazodiazepine - Pentose monosaccharide - Meta-diazepine - Monosaccharide - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tetrahydrofuran - Secondary alcohol - Amidine - Azacycle - Oxacycle - Carboxylic acid amidine - Formamidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Primary alcohol - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• External Descriptors: coformycins

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ADA Tclin Adenosine deaminase (4 Activities)

Discover Target: ADA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADA Tclin Adenosine deaminase (129 Activities)

Discover Target: ADA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AMPD3 Tchem AMP deaminase 3 (49 Activities)

Discover Target: AMPD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 284.270 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 284.112 Da
• Monoisotopic Mass: 284.112 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 384.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1