4-(5-fluoroindolin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine

ID: ALA5183411

Chembl Id: CHEMBL5183411

PubChem CID: 137351573

Max Phase: Preclinical

Molecular Formula: C14H11FN4

Molecular Weight: 254.27

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(c1)CCN2c1ncnc2cc[nH]c12

Standard InChI:  InChI=1S/C14H11FN4/c15-10-1-2-12-9(7-10)4-6-19(12)14-13-11(3-5-16-13)17-8-18-14/h1-3,5,7-8,16H,4,6H2

Standard InChI Key:  KVGHGVHKZQAQLD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5183411

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Associated Targets(Human)

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF4E Tchem Eukaryotic translation initation factor (600 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 254.27Molecular Weight (Monoisotopic): 254.0968AlogP: 2.79#Rotatable Bonds: 1
Polar Surface Area: 44.81Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.54CX Basic pKa: 4.01CX LogP: 2.97CX LogD: 2.97
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.73Np Likeness Score: -1.41

References

1. Xu W, Kannan S, Verma CS, Nacro K..  (2022)  Update on the Development of MNK Inhibitors as Therapeutic Agents.,  65  (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368]

Source