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

ID: ALA4741779

PubChem CID: 155927470

Max Phase: Preclinical

Molecular Formula: C24H19FN6OS

Molecular Weight: 458.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccccc1

Standard InChI:  InChI=1S/C24H19FN6OS/c25-18-8-4-7-17(15-18)20-21(31-13-14-33-24(31)30-20)19-9-10-27-23(29-19)28-12-11-26-22(32)16-5-2-1-3-6-16/h1-10,13-15H,11-12H2,(H,26,32)(H,27,28,29)

Standard InChI Key:  WKJXMYQEHKAEQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7916   -3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8038   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1920   -4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.5962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5816   -4.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9712   -3.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438   -5.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  8 15  1  0
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  1 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741779

   ---

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: 458.52

Molecular Weight (Monoisotopic): 458.1325

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 84.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.35

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