ID: ALA38513

Max Phase: Preclinical

Molecular Formula: C32H36ClN3O4S

Molecular Weight: 594.18

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C32H36ClN3O4S/c1-31(2,3)41-30-26-16-25(39-19-24-8-6-7-15-34-24)13-14-27(26)36(18-22-9-11-23(33)12-10-22)28(30)17-32(4,5)21-35-40-20-29(37)38/h6-16,21H,17-20H2,1-5H3,(H,37,38)/b35-21+

Standard InChI Key:  AGNDBGHZXDFOKQ-XICOUIIWSA-N

Associated Targets(Human)

5-lipoxygenase/FLAP 82 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 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: 594.18Molecular Weight (Monoisotopic): 593.2115AlogP: 7.86#Rotatable Bonds: 12
Polar Surface Area: 85.94Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.13CX Basic pKa: 3.61CX LogP: 6.42CX LogD: 3.82
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.10Np Likeness Score: -0.91

References

1. Woods KW, Brooks CD, Maki RG, Rodriques KE, Bouska JB, Young P, Bell RL, Carter GW.  (1996)  O-alkylcarboxylate oxime and N-hydroxyurea analogs of substituted indole leukotriene biosynthesis inhibitors,  (13): [10.1016/S0960-894X(96)00271-5]

Source