ID: ALA5173649

Max Phase: Preclinical

Molecular Formula: C12H9N7O3

Molecular Weight: 299.25

Representations

Canonical SMILES:  O=C(O)c1cccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)c1

Standard InChI:  InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18)

Standard InChI Key:  JGTCMCVJBJKSBL-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: 299.25

Molecular Weight (Monoisotopic): 299.0767

AlogP: 0.34

#Rotatable Bonds: 4

Polar Surface Area: 138.68

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa: 1.27

CX LogP: 0.25

CX LogD: -2.99

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.72

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