ID: ALA4098548

Max Phase: Preclinical

Molecular Formula: C23H32ClNO5

Molecular Weight: 338.52

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C23H32NO.ClHO4/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8;2-1(3,4)5/h9-16H,1-8H3;(H,2,3,4,5)/q+1;/p-1/b10-9+;

Standard InChI Key:  VMHHIKFQHFTOTC-RRABGKBLSA-M

Associated Targets(non-human)

Candida 1648 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: 338.52Molecular Weight (Monoisotopic): 338.2478AlogP: 6.39#Rotatable Bonds: 3
Polar Surface Area: 14.54Molecular Species: NEUTRALHBA: 1HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.80CX LogP: 7.89CX LogD: 7.89
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.60Np Likeness Score: -0.09

References

1. Wu S, Wang Y, Liu N, Dong G, Sheng C..  (2017)  Tackling Fungal Resistance by Biofilm Inhibitors.,  60  (6): [PMID:28051303] [10.1021/acs.jmedchem.6b01203]
2. Liu N, Tu J, Dong G, Wang Y, Sheng C..  (2018)  Emerging New Targets for the Treatment of Resistant Fungal Infections.,  61  (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413]

Source