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

ID: ALA4778491

PubChem CID: 162661747

Max Phase: Preclinical

Molecular Formula: C24H21FN6O2S2

Molecular Weight: 508.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1

Standard InChI:  InChI=1S/C24H21FN6O2S2/c1-16-5-7-19(8-6-16)35(32,33)28-12-11-27-23-26-10-9-20(29-23)22-21(17-3-2-4-18(25)15-17)30-24-31(22)13-14-34-24/h2-10,13-15,28H,11-12H2,1H3,(H,26,27,29)

Standard InChI Key:  ARUHTNVJGCRCKR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.6453   -5.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338   -5.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 26  1  0
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  2 29  1  0
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 32 33  1  0
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 34 29  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778491

   ---

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: 508.60

Molecular Weight (Monoisotopic): 508.1151

AlogP: 4.36

#Rotatable Bonds: 8

Polar Surface Area: 101.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.40

CX Basic pKa: 3.51

CX LogP: 4.30

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -2.22

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