(((2R,3S,4R,5R)-5-(6-(cyclopentylamino)-2-o-tolyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methylphosphonic acid

ID: ALA4791441

PubChem CID: 153325457

Max Phase: Preclinical

Molecular Formula: C23H30N5O7P

Molecular Weight: 519.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C23H30N5O7P/c1-13-6-2-5-9-15(13)20-26-21(25-14-7-3-4-8-14)17-22(27-20)28(11-24-17)23-19(30)18(29)16(35-23)10-34-12-36(31,32)33/h2,5-6,9,11,14,16,18-19,23,29-30H,3-4,7-8,10,12H2,1H3,(H,25,26,27)(H2,31,32,33)/t16-,18-,19-,23-/m1/s1

Standard InChI Key:  DAZQHQMCRYZFJH-DYVMYPEFSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4791441

    ---

Associated Targets(Human)

NT5E Tchem 5'-nucleotidase (622 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 519.50Molecular Weight (Monoisotopic): 519.1883AlogP: 1.93#Rotatable Bonds: 8
Polar Surface Area: 172.08Molecular Species: ACIDHBA: 10HBD: 5
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.35CX Basic pKa: 4.64CX LogP: -0.47CX LogD: -0.60
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.28Np Likeness Score: 0.08

References

1. Sharif EU,Kalisiak J,Lawson KV,Miles DH,Newcomb E,Lindsey EA,Rosen BR,Debien LPP,Chen A,Zhao X,Young SW,Walker NP,Sträter N,Scaletti ER,Jin L,Xu G,Leleti MR,Powers JP.  (2021)  Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors.,  64  (1.0): [PMID:33399453] [10.1021/acs.jmedchem.0c01835]

Source