ID: ALA3357407

Max Phase: Preclinical

Molecular Formula: C19H16ClNOS

Molecular Weight: 341.86

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccc(Cl)cc13)S2

Standard InChI:  InChI=1S/C19H16ClNOS/c1-10-5-11(2)19-14(6-10)17(22)8-18(23-19)15-9-21-16-4-3-12(20)7-13(15)16/h3-7,9,18,21H,8H2,1-2H3

Standard InChI Key:  QVEJHGXSADCRGN-UHFFFAOYSA-N

Associated Targets(non-human)

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cryptococcus neoformans 21258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mucor racemosus 46 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nannizzia gypsea 2039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Epidermophyton floccosum 561 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: 341.86Molecular Weight (Monoisotopic): 341.0641AlogP: 5.86#Rotatable Bonds: 1
Polar Surface Area: 32.86Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.40CX LogD: 5.40
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.60Np Likeness Score: -0.36

References

1. Song YL, Wu F, Zhang CC, Liang GC, Zhou G, Yu JJ..  (2015)  Ionic liquid catalyzed synthesis of 2-(indole-3-yl)-thiochroman-4-ones and their novel antifungal activities.,  25  (2): [PMID:25499881] [10.1016/j.bmcl.2014.11.056]

Source