2-phenyl-4-(3-(4-phenylthiazol-2-yl)phenyl)thiazole

ID: ALA4799452

Chembl Id: CHEMBL4799452

PubChem CID: 162676685

Max Phase: Preclinical

Molecular Formula: C24H16N2S2

Molecular Weight: 396.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1

Standard InChI:  InChI=1S/C24H16N2S2/c1-3-8-17(9-4-1)21-15-28-24(25-21)20-13-7-12-19(14-20)22-16-27-23(26-22)18-10-5-2-6-11-18/h1-16H

Standard InChI Key:  DKYNWTKBVNMLSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799452

   ---

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: 396.54

Molecular Weight (Monoisotopic): 396.0755

AlogP: 7.27

#Rotatable Bonds: 4

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.88

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -1.12

References

1. Cascioferro S,Parrino B,Carbone D,Schillaci D,Giovannetti E,Cirrincione G,Diana P.  (2020)  Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance.,  63  (15): [PMID:32208685] [10.1021/acs.jmedchem.9b01245]

Source

Source(1):

• Scientific Literature