ID: ALA3422653

Max Phase: Preclinical

Molecular Formula: C18H17N5O2

Molecular Weight: 335.37

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21

Standard InChI:  InChI=1S/C18H17N5O2/c1-23-16-7-6-13(8-14(16)15(9-19)18(23)21)25-12-4-2-11(3-5-12)22-17(24)10-20/h2-8H,10,20-21H2,1H3,(H,22,24)

Standard InChI Key:  BYFWRNNQCQLOCH-UHFFFAOYSA-N

Associated Targets(Human)

6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 38 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 38 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1469 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Arsenite methyltransferase 13 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase NSD2 803 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 335.37Molecular Weight (Monoisotopic): 335.1382AlogP: 2.32#Rotatable Bonds: 4
Polar Surface Area: 119.09Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.87CX Basic pKa: 7.98CX LogP: 1.23CX LogD: 0.55
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.68Np Likeness Score: -1.21

References

1. Boyd S, Brookfield JL, Critchlow SE, Cumming IA, Curtis NJ, Debreczeni J, Degorce SL, Donald C, Evans NJ, Groombridge S, Hopcroft P, Jones NP, Kettle JG, Lamont S, Lewis HJ, MacFaull P, McLoughlin SB, Rigoreau LJ, Smith JM, St-Gallay S, Stock JK, Turnbull AP, Wheatley ER, Winter J, Wingfield J..  (2015)  Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase PFKFB3.,  58  (8): [PMID:25849762] [10.1021/acs.jmedchem.5b00352]
2. Bürli RW, Wei H, Ernst G, Mariga A, Hardern IM, Herlihy K, Cross AJ, Wesolowski SS, Chen H, McKay RDG, Weinberger DR, Brandon NJ, Barrow JC..  (2018)  Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening.,  28  (19): [PMID:30170942] [10.1016/j.bmcl.2018.08.012]

Source