(1-(2-bromo-4-fluorophenyl)-1H-1,2,3-triazol-4-yl)(6-(4-methoxyphenyl)imidazo[2,1-b]thiazol-5-yl)methanone

ID: ALA4542625

Chembl Id: CHEMBL4542625

PubChem CID: 155551727

Max Phase: Preclinical

Molecular Formula: C21H13BrFN5O2S

Molecular Weight: 498.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(F)cc3Br)nn2)cc1

Standard InChI:  InChI=1S/C21H13BrFN5O2S/c1-30-14-5-2-12(3-6-14)18-19(27-8-9-31-21(27)24-18)20(29)16-11-28(26-25-16)17-7-4-13(23)10-15(17)22/h2-11H,1H3

Standard InChI Key:  NXJVPSCQLWXKJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542625

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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: 498.34

Molecular Weight (Monoisotopic): 496.9957

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 74.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.83

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -2.09

References

1. Shareef MA, Sirisha K, Sayeed IB, Khan I, Ganapathi T, Akbar S, Ganesh Kumar C, Kamal A, Nagendra Babu B..  (2019)  Synthesis of new triazole fused imidazo[2,1-b]thiazole hybrids with emphasis on Staphylococcus aureus virulence factors.,  29  (19): [PMID:31431360] [10.1016/j.bmcl.2019.08.025]

Source

Source(1):

• Scientific Literature