6-methoxy-N4-phenyl-5-((pyridin-4-ylmethylene)amino)pyrimidine-2,4-diamine

ID: ALA5273429

Chembl Id: CHEMBL5273429

Max Phase: Preclinical

Molecular Formula: C17H16N6O

Molecular Weight: 320.36

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccncc1

Standard InChI:  InChI=1S/C17H16N6O/c1-24-16-14(20-11-12-7-9-19-10-8-12)15(22-17(18)23-16)21-13-5-3-2-4-6-13/h2-11H,1H3,(H3,18,21,22,23)/b20-11+

Standard InChI Key:  JLUZVEZEIQTIOT-RGVLZGJSSA-N

Alternative Forms

  1. Parent:

    ALA5273429

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Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (3072 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: 320.36Molecular Weight (Monoisotopic): 320.1386AlogP: 2.96#Rotatable Bonds: 5
Polar Surface Area: 98.31Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.08CX Basic pKa: 5.90CX LogP: 3.03CX LogD: 3.01
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -1.23

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source