Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

1-(5-bromoindolin-1-yl)-2-(4-fluorophenyl)ethanone

ID: ALA4874153

PubChem CID: 47444507

Max Phase: Preclinical

Molecular Formula: C16H13BrFNO

Molecular Weight: 334.19

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)cc1)N1CCc2cc(Br)ccc21

Standard InChI:  InChI=1S/C16H13BrFNO/c17-13-3-6-15-12(10-13)7-8-19(15)16(20)9-11-1-4-14(18)5-2-11/h1-6,10H,7-9H2

Standard InChI Key:  MQWAYQLAUMAPCE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.9442   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -3.3501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -4.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -1.8739    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -4.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -6.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -7.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -5.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -7.8405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
  1 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END

Associated Targets(Human)

MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KYSE-30 (66 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 334.19Molecular Weight (Monoisotopic): 333.0165AlogP: 3.72#Rotatable Bonds: 2
Polar Surface Area: 20.31Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.82Np Likeness Score: -1.64

References

1. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  WITHDRAWN: Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  45  [PMID:34022412] [10.1016/j.bmcl.2021.128131]
2. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  43  [PMID:33965530] [10.1016/j.bmcl.2021.128095]

Source