ID: ALA3612976

Max Phase: Preclinical

Molecular Formula: C11H11N3O2S

Molecular Weight: 249.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(c2ccccc2[N+](=O)[O-])NC(=S)N1

Standard InChI:  InChI=1S/C11H11N3O2S/c1-7-6-9(13-11(17)12-7)8-4-2-3-5-10(8)14(15)16/h2-6,9H,1H3,(H2,12,13,17)

Standard InChI Key:  XWBDLWZCHDMKEW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 249.29

Molecular Weight (Monoisotopic): 249.0572

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 67.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -0.94

References

1. Seebacher W, Faist J, Presser A, Weis R, Saf R, Kaserer T, Temml V, Schuster D, Ortmann S, Otto N, Bauer R..  (2015)  Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2.,  101  [PMID:26197159] [10.1016/j.ejmech.2015.07.003]

Source

Source(1):

• Scientific Literature