5-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-methyl-2-phenylthiazole

ID: ALA5285429

Max Phase: Preclinical

Molecular Formula: C17H12BrN3S

Molecular Weight: 370.27

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccccc2)sc1-c1cn2ccc(Br)cc2n1

Standard InChI:  InChI=1S/C17H12BrN3S/c1-11-16(22-17(19-11)12-5-3-2-4-6-12)14-10-21-8-7-13(18)9-15(21)20-14/h2-10H,1H3

Standard InChI Key:  KTSRWIQYHCKJEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.0866    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -0.2942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.4603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  1  2  0
  5  4  1  0
  3  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285429

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.27

Molecular Weight (Monoisotopic): 368.9935

AlogP: 5.20

#Rotatable Bonds: 2

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.95

References

1. Samanta S, Kumar S, Aratikatla EK, Ghorpade SR, Singh V..  (2023)  Recent developments of imidazo[1,2-a]pyridine analogues as antituberculosis agents.,  14  (4): [PMID:37122538] [10.1039/d3md00019b]

Source

Source(1):

• Scientific Literature