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

ID: ALA4794141

PubChem CID: 155927628

Max Phase: Preclinical

Molecular Formula: C25H20F4N6O2S2

Molecular Weight: 576.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H20F4N6O2S2/c26-18-4-1-3-16(15-18)21-22(35-13-14-38-24(35)34-21)20-9-12-31-23(33-20)30-10-2-11-32-39(36,37)19-7-5-17(6-8-19)25(27,28)29/h1,3-9,12-15,32H,2,10-11H2,(H,30,31,33)

Standard InChI Key:  NYHSOWXTUFLOAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794141

   ---

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: 576.60

Molecular Weight (Monoisotopic): 576.1025

AlogP: 5.46

#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: 10.12

CX Basic pKa: 3.52

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -2.08

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