SID26731827

ID: ALA1491406

Chembl Id: CHEMBL1491406

PubChem CID: 16746032

Max Phase: Preclinical

Molecular Formula: C17H11Cl2N3O2

Molecular Weight: 360.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cccc(Cl)c1C1=NOC(c2nnc(-c3ccccc3)o2)C1

Standard InChI:  InChI=1S/C17H11Cl2N3O2/c18-11-7-4-8-12(19)15(11)13-9-14(24-22-13)17-21-20-16(23-17)10-5-2-1-3-6-10/h1-8,14H,9H2

Standard InChI Key:  LUZLRFXIVOXRBV-UHFFFAOYSA-N

Associated Targets(Human)

microRNA 21 (64692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Spodoptera exigua (540 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Zymoseptoria tritici (367 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pyricularia oryzae (1832 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

Calculated Properties

Molecular Weight: 360.20Molecular Weight (Monoisotopic): 359.0228AlogP: 4.91#Rotatable Bonds: 3
Polar Surface Area: 60.51Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.60CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.67Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 
2. Milinkevich KA, Yoo CL, Sparks TC, Lorsbach BA, Kurth MJ..  (2009)  Synthesis and biological activity of 2-(4,5-dihydroisoxazol-5-yl)-1,3,4-oxadiazoles.,  19  (19): [PMID:19700317] [10.1016/j.bmcl.2009.07.139]