ID: ALA2259968

Max Phase: Preclinical

Molecular Formula: C15H20Br3NO3

Molecular Weight: 502.04

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2

Standard InChI:  InChI=1S/C15H20Br3NO3/c1-7(2)19-9(20)6-21-14-12(18)11(17)10(16)8-5-15(3,4)22-13(8)14/h7,9,19-20H,5-6H2,1-4H3

Standard InChI Key:  QYCUPOPALGGQDP-UHFFFAOYSA-N

Associated Targets(non-human)

Bordetella bronchiseptica 483 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida parapsilosis 8521 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Enterococcus hirae 484 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Proteus vulgaris 5823 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus subtilis 32866 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: 502.04Molecular Weight (Monoisotopic): 498.8993AlogP: 4.38#Rotatable Bonds: 5
Polar Surface Area: 50.72Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.09CX Basic pKa: 8.59CX LogP: 4.75CX LogD: 3.53
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.46Np Likeness Score: 0.51

References

1. Kossakowski J, Ostrowska K, Struga M, Stefanska J.  (2009)  Synthesis of new derivatives of 2,2-dimethyl-2,3-dihydro-7-benzo[b]furanol with potential antimicrobial activity,  18  (7): [10.1007/s00044-008-9149-5]

Source