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

ID: ALA4454717

Chembl Id: CHEMBL4454717

PubChem CID: 155523851

Max Phase: Preclinical

Molecular Formula: C20H11Cl2N5OS

Molecular Weight: 440.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cn(-c2ccc(Cl)cc2)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12

Standard InChI:  InChI=1S/C20H11Cl2N5OS/c21-13-3-1-12(2-4-13)17-18(26-9-10-29-20(26)23-17)19(28)16-11-27(25-24-16)15-7-5-14(22)6-8-15/h1-11H

Standard InChI Key:  JWWVOYHTOFEGCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454717

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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: 440.32

Molecular Weight (Monoisotopic): 439.0061

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.82

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.16

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