ID: ALA5197602

Max Phase: Preclinical

Molecular Formula: C21H14N4O2S

Molecular Weight: 386.44

Representations

Canonical SMILES:  S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(Oc5ccccc5)cc4)nc3c2)o1

Standard InChI:  InChI=1S/C21H14N4O2S/c28-21-25-24-20(27-21)14-8-11-17-18(12-14)23-19(22-17)13-6-9-16(10-7-13)26-15-4-2-1-3-5-15/h1-12H,(H,22,23)(H,25,28)

Standard InChI Key:  JNVAVIXHRVMILI-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: 386.44

Molecular Weight (Monoisotopic): 386.0837

AlogP: 5.73

#Rotatable Bonds: 4

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: 4.38

CX LogP: 5.36

CX LogD: 4.68

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.03

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