ID: ALA5076595

Max Phase: Preclinical

Molecular Formula: C11H8F2IN5O2

Molecular Weight: 407.12

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1nc(N)nc(Nc2cc(F)c(I)c(F)c2)n1

Standard InChI:  InChI=1S/C11H8F2IN5O2/c1-21-9(20)8-17-10(15)19-11(18-8)16-4-2-5(12)7(14)6(13)3-4/h2-3H,1H3,(H3,15,16,17,18,19)

Standard InChI Key:  DATILFYUDSRBBK-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: 407.12

Molecular Weight (Monoisotopic): 406.9691

AlogP: 1.87

#Rotatable Bonds: 3

Polar Surface Area: 103.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa: 3.20

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: -1.51

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]

3. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature