US9073941, 1001

ID: ALA3924071

Chembl Id: CHEMBL3924071

PubChem CID: 2311688

Max Phase: Preclinical

Molecular Formula: C20H16BrN5O2

Molecular Weight: 438.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCn1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C20H16BrN5O2/c1-2-3-10-26-18(25-20(27)15-8-9-16(21)28-15)12(11-22)17-19(26)24-14-7-5-4-6-13(14)23-17/h4-9H,2-3,10H2,1H3,(H,25,27)

Standard InChI Key:  ZFJLOMZKRKMZEK-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: 438.29Molecular Weight (Monoisotopic): 437.0487AlogP: 4.86#Rotatable Bonds: 5
Polar Surface Area: 96.74Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.12CX Basic pKa: CX LogP: 4.27CX LogD: 4.27
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.48Np Likeness Score: -1.90

References

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

Source

Source(1):