ID: ALA5272163

Max Phase: Preclinical

Molecular Formula: C14H15N3S

Molecular Weight: 257.36

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2s1

Standard InChI:  InChI=1S/C14H15N3S/c1-2-3-8-11-17-12-13(18-11)9-6-4-5-7-10(9)16-14(12)15/h4-7H,2-3,8H2,1H3,(H2,15,16)

Standard InChI Key:  XQXNQKAEROQGAD-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: 257.36

Molecular Weight (Monoisotopic): 257.0987

AlogP: 3.77

#Rotatable Bonds: 3

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.08

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.84

References

1. Talukdar A, Ganguly D, Roy S, Das N, Sarkar D..  (2021)  Structural Evolution and Translational Potential for Agonists and Antagonists of Endosomal Toll-like Receptors.,  64  (12.0): [PMID:34107682] [10.1021/acs.jmedchem.1c00300]

2. Patinote C, Karroum NB, Moarbess G, Cirnat N, Kassab I, Bonnet PA, Deleuze-Masquéfa C..  (2020)  Agonist and antagonist ligands of toll-like receptors 7 and 8: Ingenious tools for therapeutic purposes.,  193  [PMID:32203790] [10.1016/j.ejmech.2020.112238]

3. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature