ID: ALA1087691

Max Phase: Preclinical

Molecular Formula: C26H32ClN5OS

Molecular Weight: 498.10

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C26H32ClN5OS/c1-19(2)16-21-4-8-23(9-5-21)20(3)25-29-31(18-30-12-14-33-15-13-30)26(34)32(25)28-17-22-6-10-24(27)11-7-22/h4-11,17,19-20H,12-16,18H2,1-3H3/b28-17+

Standard InChI Key:  JNLFMCCXFMSNAF-OGLMXYFKSA-N

Associated Targets(non-human)

Aspergillus 103 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 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: 498.10Molecular Weight (Monoisotopic): 497.2016AlogP: 5.59#Rotatable Bonds: 8
Polar Surface Area: 47.58Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.71CX LogP: 7.27CX LogD: 7.27
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.54

References

1. Sujith KV, Rao JN, Shetty P, Kalluraya B..  (2009)  Regioselective reaction: synthesis and pharmacological study of Mannich bases containing ibuprofen moiety.,  44  (9): [PMID:19427713] [10.1016/j.ejmech.2009.03.044]

Source