SID14730084

ID: ALA3214289

Cas Number: 338400-81-0

PubChem CID: 5523611

Max Phase: Preclinical

Molecular Formula: C16H16BrNO3S

Molecular Weight: 382.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C[S+]([O-])c1ccc(Br)cc1)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C16H16BrNO3S/c1-20-14-7-3-12(4-8-14)16(18-21-2)11-22(19)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3/b18-16-

Standard InChI Key:  JOVDEIQKDNPKBS-VLGSPTGOSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2027   -7.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -6.0055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -5.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -9.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046  -10.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053  -11.7064    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  2  4  1  0
  1  5  2  0
  1  6  1  0
  5  7  1  0
  6  8  2  0
  9  7  2  0
  9  8  1  0
 10  9  1  0
 11  4  1  0
 12 11  2  0
 11 13  1  0
 14 12  1  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 20 18  2  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3214289

   2-[(4-bromophenyl)sulfinyl]-1-(4-methoxyphenyl)-1-ethanone O-methyloxime

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: 382.28

Molecular Weight (Monoisotopic): 381.0034

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 53.88

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.33

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -0.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays