ID: ALA4519240

Max Phase: Preclinical

Molecular Formula: C15H21N3OS

Molecular Weight: 291.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1

Standard InChI:  InChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3

Standard InChI Key:  WLYAKMVSMAFGQO-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: 291.42

Molecular Weight (Monoisotopic): 291.1405

AlogP: 2.84

#Rotatable Bonds: 5

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.80

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.54

References

1. Jiang S, Tanji H, Yin K, Zhang S, Sakaniwa K, Huang J, Yang Y, Li J, Ohto U, Shimizu T, Yin H..  (2020)  Rationally Designed Small-Molecule Inhibitors Targeting an Unconventional Pocket on the TLR8 Protein-Protein Interface.,  63  (8): [PMID:32233366] [10.1021/acs.jmedchem.9b02128]

Source

Source(1):

• Scientific Literature