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

ID: ALA5219585

Chembl Id: CHEMBL5219585

PubChem CID: 168299058

Max Phase: Preclinical

Molecular Formula: C23H22N2O4S

Molecular Weight: 422.51

Names and Identifiers

Canonical SMILES:  Cc1cccc2sc(N3C(=O)C(O)=C(C(=O)OC(C)(C)C)C3c3ccccc3)nc12

Standard InChI:  InChI=1S/C23H22N2O4S/c1-13-9-8-12-15-17(13)24-22(30-15)25-18(14-10-6-5-7-11-14)16(19(26)20(25)27)21(28)29-23(2,3)4/h5-12,18,26H,1-4H3

Standard InChI Key:  TUFPTUROJNQIKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219585

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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: 422.51

Molecular Weight (Monoisotopic): 422.1300

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 79.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.92

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.45

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