ID: ALA5190547

Max Phase: Preclinical

Molecular Formula: C23H18N4O2S

Molecular Weight: 414.49

Representations

Canonical SMILES:  CC(c1ccc(Oc2ccccc2)cc1)c1nc2cc(-c3n[nH]c(=S)o3)ccc2[nH]1

Standard InChI:  InChI=1S/C23H18N4O2S/c1-14(15-7-10-18(11-8-15)28-17-5-3-2-4-6-17)21-24-19-12-9-16(13-20(19)25-21)22-26-27-23(30)29-22/h2-14H,1H3,(H,24,25)(H,27,30)

Standard InChI Key:  WAWZUUOFRBKLTQ-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: 414.49

Molecular Weight (Monoisotopic): 414.1150

AlogP: 6.22

#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: 4.94

CX LogP: 5.69

CX LogD: 5.15

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -0.97

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