SID49717301

ID: ALA1604712

PubChem CID: 978526

Max Phase: Preclinical

Molecular Formula: C18H19BrN2O2S

Molecular Weight: 407.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccc(Br)cc1)Nc1ccccc1N1CCOCC1

Standard InChI:  InChI=1S/C18H19BrN2O2S/c19-14-5-7-15(8-6-14)24-13-18(22)20-16-3-1-2-4-17(16)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

Standard InChI Key:  XLDYGJBANODNQE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -7.3912   -0.8323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.8177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 11  2  0
  5  7  1  0
  5 12  1  0
  5 13  1  0
  6  8  1  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 15  2  0
 16 20  2  0
 16 21  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604712

   2-(4-bromophenyl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide

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: 407.33

Molecular Weight (Monoisotopic): 406.0351

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 0.13

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays