ID: ALA425293

Max Phase: Preclinical

Molecular Formula: C10H11BrN2O

Molecular Weight: 255.12

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1[nH]c2ccc(Br)cc2c1CNO

Standard InChI:  InChI=1S/C10H11BrN2O/c1-6-9(5-12-14)8-4-7(11)2-3-10(8)13-6/h2-4,12-14H,5H2,1H3

Standard InChI Key:  NTINDDSHAQNFFA-UHFFFAOYSA-N

Associated Targets(Human)

Peptide deformylase mitochondrial 169 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus subtilis 32866 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Peptide deformylase 1A, chloroplastic 24 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Peptide deformylase 311 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: 255.12Molecular Weight (Monoisotopic): 254.0055AlogP: 2.72#Rotatable Bonds: 2
Polar Surface Area: 48.05Molecular Species: NEUTRALHBA: 2HBD: 3
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.16CX LogP: 2.27CX LogD: 2.27
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.72Np Likeness Score: -0.65

References

1. Boularot A, Giglione C, Petit S, Duroc Y, Alves de Sousa R, Larue V, Cresteil T, Dardel F, Artaud I, Meinnel T..  (2007)  Discovery and refinement of a new structural class of potent peptide deformylase inhibitors.,  50  (1): [PMID:17201406] [10.1021/jm060910c]

Source