(Z)-4-bromo-2-chloro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286074

PubChem CID: 76334533

Max Phase: Preclinical

Molecular Formula: C9H8BrClN2O

Molecular Weight: 275.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cc(Br)ccc1/N=C1/NCCO1

Standard InChI:  InChI=1S/C9H8BrClN2O/c10-6-1-2-8(7(11)5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)

Standard InChI Key:  MJYKBVJGCMDTSD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   28.2979   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6687   -2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4852   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9319   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5561   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7407   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7480   -2.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1199   -3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7504   -3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3289   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0566   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9277   -3.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9988   -0.8663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.4818   -2.1549    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
  1 14  1  0
M  END

Associated Targets(non-human)

oa1 Octopamine receptor (86 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: 275.53Molecular Weight (Monoisotopic): 273.9509AlogP: 2.71#Rotatable Bonds: 1
Polar Surface Area: 33.62Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.30CX LogP: 3.15CX LogD: 3.15
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.85Np Likeness Score: -1.13

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source