SID24273905

ID: ALA1604405

PubChem CID: 2924811

Max Phase: Preclinical

Molecular Formula: C23H18BrNO3

Molecular Weight: 436.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1

Standard InChI:  InChI=1S/C23H18BrNO3/c24-18-11-12-20-19(13-18)23(28,14-21(26)17-9-5-2-6-10-17)22(27)25(20)15-16-7-3-1-4-8-16/h1-13,28H,14-15H2

Standard InChI Key:  KJQTWHXDZNGJHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7267   -1.3486    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  6  1  0
  3  8  2  0
  4 15  2  0
  5  8  1  0
  5  9  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  7  9  2  0
  7 11  1  0
  9 12  1  0
 10 15  1  0
 11 14  2  0
 12 16  2  0
 13 17  1  0
 14 16  1  0
 15 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604405

   1-benzyl-5-bromo-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.31

Molecular Weight (Monoisotopic): 435.0470

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays