N-(4-Bromophenyl)-6-methylimidazo[2,1-b]thiazole-5-carboxamide

ID: ALA3764280

PubChem CID: 127041492

Max Phase: Preclinical

Molecular Formula: C13H10BrN3OS

Molecular Weight: 336.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2sccn2c1C(=O)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C13H10BrN3OS/c1-8-11(17-6-7-19-13(17)15-8)12(18)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,18)

Standard InChI Key:  XNTOFAGEGZIMTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.7333   -0.7256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    3.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908    5.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754    6.4933    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  2  6  2  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  8  9  1  0
  7 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 16 19  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3764280

   ---

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: 336.21

Molecular Weight (Monoisotopic): 334.9728

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 46.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -2.55

References

1. Samala G, Devi PB, Saxena S, Meda N, Yogeeswari P, Sriram D..  (2016)  Design, synthesis and biological evaluation of imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole derivatives as Mycobacterium tuberculosis pantothenate synthetase inhibitors.,  24  (6): [PMID:26867485] [10.1016/j.bmc.2016.01.059]

Source

Source(1):

• Scientific Literature