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

ID: ALA4780320

PubChem CID: 155927474

Max Phase: Preclinical

Molecular Formula: C24H18F4N6O2S2

Molecular Weight: 562.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H18F4N6O2S2/c25-17-3-1-2-15(14-17)20-21(34-12-13-37-23(34)33-20)19-8-9-29-22(32-19)30-10-11-31-38(35,36)18-6-4-16(5-7-18)24(26,27)28/h1-9,12-14,31H,10-11H2,(H,29,30,32)

Standard InChI Key:  WMMCWNRDLKCWCI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.1549   -4.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780320

   ---

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: 562.57

Molecular Weight (Monoisotopic): 562.0869

AlogP: 5.07

#Rotatable Bonds: 8

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: 10.12

CX Basic pKa: 3.51

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -2.17

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