Methyl 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: ALA5219036

Chembl Id: CHEMBL5219036

PubChem CID: 168298192

Max Phase: Preclinical

Molecular Formula: C24H17ClN2O5S

Molecular Weight: 480.93

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccc(-c2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C24H17ClN2O5S/c1-12-3-8-15-18(11-12)33-24(26-15)27-20(19(23(30)31-2)21(28)22(27)29)17-10-9-16(32-17)13-4-6-14(25)7-5-13/h3-11,20,28H,1-2H3

Standard InChI Key:  DPLDKBNROFEXMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219036

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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: 480.93

Molecular Weight (Monoisotopic): 480.0547

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 92.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.58

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

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