Tert-butyl 2-(5-(4-chlorophenyl)furan-2-yl)-4-hydroxy-1-(6-methylbenzo[d]thiazol-2-yl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

ID: ALA5219390

Chembl Id: CHEMBL5219390

PubChem CID: 168299814

Max Phase: Preclinical

Molecular Formula: C26H21ClN2O5S

Molecular Weight: 508.98

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccc(-c2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C26H21ClN2O5S/c1-26(2,3)34-24(32)20-21(18-13-12-17(33-18)14-8-10-15(27)11-9-14)29(23(31)22(20)30)25-28-16-6-4-5-7-19(16)35-25/h4-13,21,30H,1-3H3

Standard InChI Key:  XKEHPAPOIOAUSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219390

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.98

Molecular Weight (Monoisotopic): 508.0860

AlogP: 6.45

#Rotatable Bonds: 4

Polar Surface Area: 92.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.64

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.43

References

1. Fathalla RK, Fröhner W, Bader CD, Fischer PD, Dahlem C, Chatterjee D, Mathea S, Kiemer AK, Arthanari H, Müller R, Abdel-Halim M, Ducho C, Engel M..  (2022)  Identification and Biochemical Characterization of Pyrrolidinediones as Novel Inhibitors of the Bacterial Enzyme MurA.,  65  (21.0): [PMID:36269107] [10.1021/acs.jmedchem.2c01275]

Source

Source(1):

• Scientific Literature