N-(3-((4-(6-(3-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-yl)amino)propyl)-4-methoxybenzenesulfonamide

ID: ALA4793221

PubChem CID: 162670338

Max Phase: Preclinical

Molecular Formula: C25H23FN6O3S2

Molecular Weight: 538.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1

Standard InChI:  InChI=1S/C25H23FN6O3S2/c1-35-19-6-8-20(9-7-19)37(33,34)29-12-3-11-27-24-28-13-10-21(30-24)23-22(17-4-2-5-18(26)16-17)31-25-32(23)14-15-36-25/h2,4-10,13-16,29H,3,11-12H2,1H3,(H,27,28,30)

Standard InChI Key:  ISUARVWWATUXNL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   40.4056  -12.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.9875  -13.2979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.2005  -12.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8224  -12.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8213  -13.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5293  -13.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2431  -13.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2403  -12.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5275  -12.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9484  -12.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7003  -12.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0307  -11.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8335  -11.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2433  -11.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0432  -11.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1293  -10.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3827  -10.4449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.8739  -13.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2686  -13.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4436  -14.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2273  -14.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8322  -14.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6541  -13.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6161  -14.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2218  -13.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1105  -12.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.0057  -14.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6090  -13.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3880  -13.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7704  -13.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9439  -14.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7259  -14.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3346  -14.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1559  -13.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3741  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1134  -14.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2886  -15.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 14  1  0
 13 12  2  0
 12 10  1  0
  8 10  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 11 18  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793221

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.63

Molecular Weight (Monoisotopic): 538.1257

AlogP: 4.45

#Rotatable Bonds: 10

Polar Surface Area: 110.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.45

CX Basic pKa: 3.52

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -2.00

References

1. Abdel-Maksoud MS,Ammar UM,Oh CH.  (2019)  Anticancer profile of newly synthesized BRAF inhibitors possess 5-(pyrimidin-4-yl)imidazo[2,1-b]thiazole scaffold.,  27  (10.0): [PMID:30955995] [10.1016/j.bmc.2019.03.062]

Source

Source(1):

• Scientific Literature