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

ID: ALA5220163

PubChem CID: 168299317

Max Phase: Preclinical

Molecular Formula: C20H17N3O4S

Molecular Weight: 395.44

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1cccnc1

Standard InChI:  InChI=1S/C20H17N3O4S/c1-3-27-19(26)15-16(12-5-4-8-21-10-12)23(18(25)17(15)24)20-22-13-7-6-11(2)9-14(13)28-20/h4-10,16,24H,3H2,1-2H3

Standard InChI Key:  MUKQEEZQXKHJDK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220163

   ---

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: 395.44

Molecular Weight (Monoisotopic): 395.0940

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 92.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.62

CX Basic pKa: 4.75

CX LogP: 3.01

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.80

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