ID: ALA2268832

Max Phase: Preclinical

Molecular Formula: C17H18ClNO4

Molecular Weight: 335.79

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCOC(=O)NCCOc1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C17H18ClNO4/c1-2-21-17(20)19-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(18)4-6-15/h3-10H,2,11-12H2,1H3,(H,19,20)

Standard InChI Key:  XZFYFRNAOMLGAZ-UHFFFAOYSA-N

Associated Targets(non-human)

Pieris brassicae 110 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: 335.79Molecular Weight (Monoisotopic): 335.0924AlogP: 4.26#Rotatable Bonds: 7
Polar Surface Area: 56.79Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.90CX Basic pKa: CX LogP: 3.92CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.77Np Likeness Score: -1.06

References

1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ..  (1996)  Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates.,  32  (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w]

Source