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

ID: ALA4757872

PubChem CID: 155927469

Max Phase: Preclinical

Molecular Formula: C24H20BrFN6O2S2

Molecular Weight: 587.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C24H20BrFN6O2S2/c25-17-5-7-19(8-6-17)36(33,34)29-11-2-10-27-23-28-12-9-20(30-23)22-21(16-3-1-4-18(26)15-16)31-24-32(22)13-14-35-24/h1,3-9,12-15,29H,2,10-11H2,(H,27,28,30)

Standard InChI Key:  BNXCJALWTRAHMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.3990  -23.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6120  -22.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2339  -22.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327  -23.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4422  -21.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2450  -21.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6548  -22.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6388  -25.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0656  -23.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0275  -24.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6332  -24.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5220  -22.4192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4171  -24.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0205  -23.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7995  -24.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1818  -23.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3553  -24.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1373  -24.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7460  -24.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5674  -23.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7856  -23.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5249  -24.6654    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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  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
M  END

Alternative Forms

1. Parent:

   

   ALA4757872

   ---

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: 587.50

Molecular Weight (Monoisotopic): 586.0257

AlogP: 5.20

#Rotatable Bonds: 9

Polar Surface Area: 101.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.62

CX Basic pKa: 3.52

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -2.12

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