ID: ALA3980446

Max Phase: Preclinical

Molecular Formula: C14H12ClN5O2

Molecular Weight: 317.74

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3

Standard InChI Key:  RXVOZHUSTRGKDU-UHFFFAOYSA-N

Associated Targets(non-human)

Dihydrolipoyl dehydrogenase 124 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex 54 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: 317.74Molecular Weight (Monoisotopic): 317.0680AlogP: 1.18#Rotatable Bonds: 2
Polar Surface Area: 82.67Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.75CX LogD: 1.75
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.71Np Likeness Score: -1.38

References

1.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(1):