4-(1-Propyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-yl)-N-[2-(4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-8-yl)-etyl]phenoxyacetamide

ID: ALA4205635

Chembl Id: CHEMBL4205635

PubChem CID: 145977111

Max Phase: Preclinical

Molecular Formula: C31H34BF2N7O4

Molecular Weight: 617.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O

Standard InChI:  InChI=1S/C31H34BF2N7O4/c1-6-13-39-30(43)25-29(38-31(39)44)37-28(36-25)21-7-9-22(10-8-21)45-16-24(42)35-12-11-23-26-17(2)14-19(4)40(26)32(33,34)41-20(5)15-18(3)27(23)41/h7-10,14-15H,6,11-13,16H2,1-5H3,(H,35,42)(H,36,37)(H,38,44)

Standard InChI Key:  XIMHBHBACDXPTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205635

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 617.47

Molecular Weight (Monoisotopic): 617.2733

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References

1. Köse M, Gollos S, Karcz T, Fiene A, Heisig F, Behrenswerth A, Kieć-Kononowicz K, Namasivayam V, Müller CE..  (2018)  Fluorescent-Labeled Selective Adenosine A2B Receptor Antagonist Enables Competition Binding Assay by Flow Cytometry.,  61  (10): [PMID:29681156] [10.1021/acs.jmedchem.7b01627]

Source

Source(1):

• Scientific Literature