ID: ALA390870

Max Phase: Preclinical

Molecular Formula: C30H34BrNO6

Molecular Weight: 584.51

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(CC(=O)O)ccc1OCCCCOc1ccc(CC(=O)N(C)CCc2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C30H34BrNO6/c1-32(16-15-22-5-10-25(31)11-6-22)29(33)20-23-7-12-26(13-8-23)37-17-3-4-18-38-27-14-9-24(21-30(34)35)19-28(27)36-2/h5-14,19H,3-4,15-18,20-21H2,1-2H3,(H,34,35)

Standard InChI Key:  BIRILNPNSNJUCS-UHFFFAOYSA-N

Associated Targets(Human)

Leukotriene B4 receptor 773 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 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: 584.51Molecular Weight (Monoisotopic): 583.1569AlogP: 5.57#Rotatable Bonds: 15
Polar Surface Area: 85.30Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.85CX Basic pKa: CX LogP: 5.58CX LogD: 2.34
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.24Np Likeness Score: -0.63

References

1. Junek R, Brůnová B, Kverka M, Panajotová V, Jandera A, Kuchar M..  (2007)  Antileukotrienic N-arylethyl-2-arylacetamides in the treatment of ulcerative colitis.,  42  (8): [PMID:17448575] [10.1016/j.ejmech.2007.01.014]

Source