ID: ALA2059490

Max Phase: Preclinical

Molecular Formula: C26H28F2N4O5S

Molecular Weight: 546.60

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(O)c3)CC2)cnn1-c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C26H28F2N4O5S/c27-19-13-20(28)15-21(14-19)32-26(34)25(37-23-6-1-2-7-23)24(16-29-32)30-8-10-31(11-9-30)38(35,36)17-18-4-3-5-22(33)12-18/h3-5,12-16,23,33H,1-2,6-11,17H2

Standard InChI Key:  AVDLDCKDSIRPBY-UHFFFAOYSA-N

Associated Targets(non-human)

Beta-1,3-glucan synthase 151 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nakaseomyces glabratus 9108 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 546.60Molecular Weight (Monoisotopic): 546.1748AlogP: 3.19#Rotatable Bonds: 7
Polar Surface Area: 104.97Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.40CX Basic pKa: 0.97CX LogP: 2.91CX LogD: 2.90
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.49Np Likeness Score: -1.20

References

1. Kuang R, Wu H, Ting PC, Aslanian RG, Cao J, Kim DW, Lee JF, Schwerdt J, Zhou G, Herr RJ, Zych AJ, Yang J, Lam SQ, Jenkins DM, Sakwa SA, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS..  (2012)  The optimization of pyridazinone series of glucan synthase inhibitors.,  22  (16): [PMID:22818082] [10.1016/j.bmcl.2012.06.091]

Source