ID: ALA5094220

Max Phase: Preclinical

Molecular Formula: C14H12N8OS

Molecular Weight: 340.37

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1c(NC(=O)c2n[nH]c(-n3cnnc3)n2)sc2c1CCCC2

Standard InChI:  InChI=1S/C14H12N8OS/c15-5-9-8-3-1-2-4-10(8)24-13(9)19-12(23)11-18-14(21-20-11)22-6-16-17-7-22/h6-7H,1-4H2,(H,19,23)(H,18,20,21)

Standard InChI Key:  KXUXBBQQIKZNON-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 340.37

Molecular Weight (Monoisotopic): 340.0855

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 125.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 1.27

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -2.59

References

1. Tan J, Wu B, Chen T, Fan C, Zhao J, Xiong C, Feng C, Xiao R, Ding C, Tang W, Zhang A..  (2021)  Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP-AMP Synthase.,  64  (11.0): [PMID:34044539] [10.1021/acs.jmedchem.1c00398]

2. 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