4-(Benzyloxy)-N-(3-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl)benzamide

ID: ALA5193055

Chembl Id: CHEMBL5193055

PubChem CID: 168287404

Max Phase: Preclinical

Molecular Formula: C22H17N3O3S

Molecular Weight: 403.46

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2n[nH]c(=S)o2)c1)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C22H17N3O3S/c26-20(23-18-8-4-7-17(13-18)21-24-25-22(29)28-21)16-9-11-19(12-10-16)27-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,26)(H,25,29)

Standard InChI Key:  HUVMGJMEWXAJOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193055

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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: 403.46

Molecular Weight (Monoisotopic): 403.0991

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 80.15

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.46

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.38

References

1. Ergül AG, Maz TG, Kretzer C, Olğaç A, Jordan PM, Çalışkan B, Werz O, Banoglu E..  (2022)  Novel potent benzimidazole-based microsomal prostaglandin E₂ synthase-1 (mPGES-1) inhibitors derived from BRP-201 that also inhibit leukotriene C₄ synthase.,  231  [PMID:35152061] [10.1016/j.ejmech.2022.114167]

Source

Source(1):

• Scientific Literature