7-((4-((4-fluorophenyl)amino)pyrido[3,2-d]pyrimidin-6-yl)amino)-N-hydroxyheptanamide

ID: ALA5289915

Chembl Id: CHEMBL5289915

Max Phase: Preclinical

Molecular Formula: C20H23FN6O2

Molecular Weight: 398.44

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCNc1ccc2ncnc(Nc3ccc(F)cc3)c2n1)NO

Standard InChI:  InChI=1S/C20H23FN6O2/c21-14-6-8-15(9-7-14)25-20-19-16(23-13-24-20)10-11-17(26-19)22-12-4-2-1-3-5-18(28)27-29/h6-11,13,29H,1-5,12H2,(H,22,26)(H,27,28)(H,23,24,25)

Standard InChI Key:  KURPBLSGRXAFKU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5289915

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Associated Targets(Human)

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase (6747 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: 398.44Molecular Weight (Monoisotopic): 398.1867AlogP: 3.78#Rotatable Bonds: 10
Polar Surface Area: 112.06Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.91CX Basic pKa: 5.13CX LogP: 3.36CX LogD: 3.35
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.23Np Likeness Score: -1.22

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source