Ethyl 4-Hydroxy-1-(6-methylbenzo[d]thiazol-2-yl)-5-oxo-2-(4-phenylthiophen-2-yl)-2,5-dihydro-1H-pyrrole-3-carboxylate

ID: ALA5220464

Chembl Id: CHEMBL5220464

PubChem CID: 168298026

Max Phase: Preclinical

Molecular Formula: C25H20N2O4S2

Molecular Weight: 476.58

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1cc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C25H20N2O4S2/c1-3-31-24(30)20-21(19-12-16(13-32-19)15-7-5-4-6-8-15)27(23(29)22(20)28)25-26-17-10-9-14(2)11-18(17)33-25/h4-13,21,28H,3H2,1-2H3

Standard InChI Key:  CVSVEEIKMHXGGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220464

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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: 476.58

Molecular Weight (Monoisotopic): 476.0864

AlogP: 5.80

#Rotatable Bonds: 5

Polar Surface Area: 79.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.85

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.57

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