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

ID: ALA4438816

Chembl Id: CHEMBL4438816

PubChem CID: 155513457

Max Phase: Preclinical

Molecular Formula: C20H11BrFN5OS

Molecular Weight: 468.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cn(-c2ccc(F)cc2Br)nn1)c1c(-c2ccccc2)nc2sccn12

Standard InChI:  InChI=1S/C20H11BrFN5OS/c21-14-10-13(22)6-7-16(14)27-11-15(24-25-27)19(28)18-17(12-4-2-1-3-5-12)23-20-26(18)8-9-29-20/h1-11H

Standard InChI Key:  CWLUEMUFLOLUPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438816

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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: 468.31

Molecular Weight (Monoisotopic): 466.9852

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.82

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.24

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