ID: ALA5283430

Max Phase: Preclinical

Molecular Formula: C27H30N6O

Molecular Weight: 454.58

Associated Items:

Representations

Canonical SMILES:  CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cn1

Standard InChI:  InChI=1S/C27H30N6O/c1-17(2)27(5,21-9-6-18(7-10-21)20-15-30-25(28)31-16-20)24-12-8-19(14-29-24)22-11-13-23(33-32-22)26(3,4)34/h6-17,34H,1-5H3,(H2,28,30,31)

Standard InChI Key:  UOLSNOSGOARORW-UHFFFAOYSA-N

Associated Targets(Human)

5-lipoxygenase activating protein 3184 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

Properties

Molecular Weight: 454.58Molecular Weight (Monoisotopic): 454.2481AlogP: 4.77#Rotatable Bonds: 6
Polar Surface Area: 110.70Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.77CX Basic pKa: 3.71CX LogP: 4.28CX LogD: 4.28
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.43Np Likeness Score: -0.58

References

1. Gür ZT, Çalışkan B, Banoglu E..  (2018)  Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis.,  153  [PMID:28784429] [10.1016/j.ejmech.2017.07.019]

Source