ID: ALA5187628

Max Phase: Preclinical

Molecular Formula: C5H4N6O2

Molecular Weight: 180.13

Representations

Canonical SMILES:  O=C(O)c1n[nH]c(-n2cnnc2)n1

Standard InChI:  InChI=1S/C5H4N6O2/c12-4(13)3-8-5(10-9-3)11-1-6-7-2-11/h1-2H,(H,12,13)(H,8,9,10)

Standard InChI Key:  GRTDCIJKOJDFER-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: 180.13

Molecular Weight (Monoisotopic): 180.0396

AlogP: -0.92

#Rotatable Bonds: 2

Polar Surface Area: 109.58

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.78

CX Basic pKa: 1.26

CX LogP: -0.96

CX LogD: -4.37

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.62

Np Likeness Score: -1.53

References

1. Wang X, Liu Y, Han X, Zou G, Zhu W, Shen H, Liu H..  (2021)  Small molecule approaches to treat autoimmune and inflammatory diseases (Part II): Nucleic acid sensing antagonists and inhibitors.,  44  [PMID:33984476] [10.1016/j.bmcl.2021.128101]

Source

Source(1):

• Scientific Literature