ID: ALA2041730

Max Phase: Preclinical

Molecular Formula: C22H20N4O3S

Molecular Weight: 420.49

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCc1nnc(SCC(=O)c2ccc(C)cc2)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C22H20N4O3S/c1-3-6-19-23-24-22(30-13-18(27)15-11-9-14(2)10-12-15)25(19)26-20(28)16-7-4-5-8-17(16)21(26)29/h4-5,7-12H,3,6,13H2,1-2H3

Standard InChI Key:  FUAHUVYGQMUFBA-UHFFFAOYSA-N

Associated Targets(Human)

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MKN-45 2102 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Lasiodiplodia theobromae 193 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium oxysporum 3998 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Colletotrichum musae 107 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pyricularia grisea 1253 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Colletotrichum gloeosporioides 560 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: 420.49Molecular Weight (Monoisotopic): 420.1256AlogP: 3.45#Rotatable Bonds: 7
Polar Surface Area: 85.16Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.62CX Basic pKa: 1.21CX LogP: 3.37CX LogD: 3.37
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.33Np Likeness Score: -1.54

References

1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG..  (2012)  One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation.,  54  [PMID:22809558] [10.1016/j.ejmech.2012.06.041]

Source