ID: ALA5187474

Max Phase: Preclinical

Molecular Formula: C22H16N4O2S

Molecular Weight: 400.46

Representations

Canonical SMILES:  S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3c2)o1

Standard InChI:  InChI=1S/C22H16N4O2S/c29-22-26-25-21(28-22)16-8-11-18-19(12-16)24-20(23-18)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,24)(H,26,29)

Standard InChI Key:  CMRQBURFCFZDLJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 400.46

Molecular Weight (Monoisotopic): 400.0994

AlogP: 5.52

#Rotatable Bonds: 5

Polar Surface Area: 79.73

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.47

CX Basic pKa: 4.39

CX LogP: 5.43

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.08

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