ID: ALA2287018

Max Phase: Preclinical

Molecular Formula: C17H12ClF4N3O3

Molecular Weight: 417.75

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC(=O)[C@H](C)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21

Standard InChI:  InChI=1S/C17H12ClF4N3O3/c1-8(16(26)27-2)25-14-7-10(3-4-13(14)23-24-25)28-15-11(18)5-9(6-12(15)19)17(20,21)22/h3-8H,1-2H3/t8-/m0/s1

Standard InChI Key:  BPJLCCHDWWLUIH-QMMMGPOBSA-N

Associated Targets(non-human)

Digitaria sanguinalis 1594 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Echinochloa crus-galli 3685 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Setaria viridis 435 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ipomoea purpurea 35 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Abutilon theophrasti 831 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: 417.75Molecular Weight (Monoisotopic): 417.0503AlogP: 4.77#Rotatable Bonds: 4
Polar Surface Area: 66.24Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 0.59CX LogP: 4.74CX LogD: 4.74
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -1.49

References

1. Lamberth C.  (2010)  Amino acid chemistry in crop protection,  66  (36): [10.1016/j.tet.2010.06.008]

Source