ID: ALA2269016

Max Phase: Preclinical

Molecular Formula: C12H13ClN4O2

Molecular Weight: 280.71

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(OC)nc(NCc2ccc(Cl)nc2)n1

Standard InChI:  InChI=1S/C12H13ClN4O2/c1-18-10-5-11(19-2)17-12(16-10)15-7-8-3-4-9(13)14-6-8/h3-6H,7H2,1-2H3,(H,15,16,17)

Standard InChI Key:  FKDKQSRWFOJRJE-UHFFFAOYSA-N

Associated Targets(non-human)

Thanatephorus cucumeris 609 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sclerotinia sclerotiorum 877 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ceratobasidium cereale 139 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rhizoctonia solani 2251 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phytophthora infestans 820 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Macrophoma 17 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium fujikuroi 210 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium graminearum 1554 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycosphaerella arachidis 441 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bipolaris maydis 114 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Botrytis cinerea 4183 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alternaria solani 773 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alternaria mali 94 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alternaria kikuchiana 71 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: 280.71Molecular Weight (Monoisotopic): 280.0727AlogP: 2.15#Rotatable Bonds: 5
Polar Surface Area: 69.16Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.96CX Basic pKa: 5.45CX LogP: 2.41CX LogD: 2.40
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -1.52

References

1. Sun L, Wu J, Zhang L, Luo M, Sun D..  (2011)  Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,  16  (7): [10.3390/molecules16075618]

Source