SID14746417

ID: ALA1608990

PubChem CID: 1349211

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O3S

Molecular Weight: 391.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1

Standard InChI:  InChI=1S/C16H11BrN2O3S/c17-14-8-7-12(22-14)15(20)18-10-3-5-11(6-4-10)19-16(21)13-2-1-9-23-13/h1-9H,(H,18,20)(H,19,21)

Standard InChI Key:  WQSLDVADVNBASV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.6064    4.0943    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -4.1026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    2.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -2.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -4.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 13  1  0
  2 22  1  0
  3  8  1  0
  3 14  1  0
  4  9  2  0
  5 12  2  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 15  2  0
 10 17  2  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
 12 13  1  0
 13 21  2  0
 14 16  2  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1608990

   5-bromo-N-{4-[(2-thienylcarbonyl)amino]phenyl}-2-furamide

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: 391.25

Molecular Weight (Monoisotopic): 389.9674

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays