ID: ALA5190467

Max Phase: Preclinical

Molecular Formula: C23H21N5O4

Molecular Weight: 431.45

Representations

Canonical SMILES:  Cc1nc(N2C[C@@H](CC(=O)Nc3ccncc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1

Standard InChI:  InChI=1S/C23H21N5O4/c1-13-25-20-16-4-2-3-5-18(16)32-21(20)22(26-13)28-12-14(10-17(28)23(30)31)11-19(29)27-15-6-8-24-9-7-15/h2-9,14,17H,10-12H2,1H3,(H,30,31)(H,24,27,29)/t14-,17+/m1/s1

Standard InChI Key:  YCQPLARUWCECQR-PBHICJAKSA-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: 431.45

Molecular Weight (Monoisotopic): 431.1594

AlogP: 3.39

#Rotatable Bonds: 5

Polar Surface Area: 121.45

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa: 5.68

CX LogP: 1.87

CX LogD: 0.28

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.94

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