US8748618, LD-1-33

ID: ALA3675780

Chembl Id: CHEMBL3675780

PubChem CID: 49804933

Max Phase: Preclinical

Molecular Formula: C12H7F2N3

Molecular Weight: 231.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1cc2nc(-c3ccccn3)[nH]c2cc1F

Standard InChI:  InChI=1S/C12H7F2N3/c13-7-5-10-11(6-8(7)14)17-12(16-10)9-3-1-2-4-15-9/h1-6H,(H,16,17)

Standard InChI Key:  TWQZADZWUJHLNL-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CBFB Tchem Core-binding factor subunit beta (36 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: 231.21Molecular Weight (Monoisotopic): 231.0608AlogP: 2.90#Rotatable Bonds: 1
Polar Surface Area: 41.57Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.26CX Basic pKa: 2.47CX LogP: 2.74CX LogD: 2.74
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.70Np Likeness Score: -1.80

References

1.  (2014)  Inhibitors of inv(16) leukemia, 

Source

Source(1):