2-(3-(5-(3-(Methylsulfonyl)phenyl)imidazo[2,1-b]thiazol-6-yl)phenoxy)-1-phenylethanone

ID: ALA4861028

PubChem CID: 164616567

Max Phase: Preclinical

Molecular Formula: C26H20N2O4S2

Molecular Weight: 488.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2c(-c3cccc(OCC(=O)c4ccccc4)c3)nc3sccn23)c1

Standard InChI:  InChI=1S/C26H20N2O4S2/c1-34(30,31)22-12-6-10-20(16-22)25-24(27-26-28(25)13-14-33-26)19-9-5-11-21(15-19)32-17-23(29)18-7-3-2-4-8-18/h2-16H,17H2,1H3

Standard InChI Key:  WJWCZLZKTCWTCS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861028

   ---

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: 488.59

Molecular Weight (Monoisotopic): 488.0864

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 77.74

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.75

References

1. Zaraei SO, Sbenati RM, Alach NN, Anbar HS, El-Gamal R, Tarazi H, Shehata MK, Abdel-Maksoud MS, Oh CH, El-Gamal MI..  (2021)  Discovery of first-in-class imidazothiazole-based potent and selective ErbB4 (HER4) kinase inhibitors.,  224  [PMID:34237622] [10.1016/j.ejmech.2021.113674]

Source

Source(1):

• Scientific Literature