US9073941, 1013

ID: ALA3983553

Chembl Id: CHEMBL3983553

Cas Number: 881474-05-1

PubChem CID: 2985701

Max Phase: Preclinical

Molecular Formula: C19H17N5O

Molecular Weight: 331.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C19H17N5O/c1-24-17(20)15(19(25)21-11-12-7-3-2-4-8-12)16-18(24)23-14-10-6-5-9-13(14)22-16/h2-10H,11,20H2,1H3,(H,21,25)

Standard InChI Key:  XSJCFNJGQIMBAA-UHFFFAOYSA-N

Associated Targets(non-human)

lpdC Dihydrolipoyl dehydrogenase (124 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
dlaT 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

Calculated Properties

Molecular Weight: 331.38Molecular Weight (Monoisotopic): 331.1433AlogP: 2.63#Rotatable Bonds: 3
Polar Surface Area: 85.83Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.42CX LogP: 3.08CX LogD: 3.08
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.60Np Likeness Score: -1.31

References

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

Source

Source(1):