ID: ALA36331

Max Phase: Preclinical

Molecular Formula: C30H34ClN3O4S2

Molecular Weight: 600.21

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3cscn3)ccc2n1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C30H34ClN3O4S2/c1-29(2,3)40-28-24-12-23(37-15-22-17-39-19-32-22)10-11-25(24)34(14-20-6-8-21(31)9-7-20)26(28)13-30(4,5)18-33-38-16-27(35)36/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)/b33-18+

Standard InChI Key:  MTOJXLORSZWYNQ-DPNNOFEESA-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: 600.21Molecular Weight (Monoisotopic): 599.1679AlogP: 7.92#Rotatable Bonds: 12
Polar Surface Area: 85.94Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.88CX Basic pKa: 3.12CX LogP: 6.48CX LogD: 3.69
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.10Np Likeness Score: -1.01

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