ID: ALA4556342

Max Phase: Preclinical

Molecular Formula: C15H8ClN3O2

Molecular Weight: 297.70

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1c(Cl)cccc1Oc1ccc(-c2nnco2)cc1

Standard InChI:  InChI=1S/C15H8ClN3O2/c16-13-2-1-3-14(12(13)8-17)21-11-6-4-10(5-7-11)15-19-18-9-20-15/h1-7,9H

Standard InChI Key:  TWDDPZMYXHDCED-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: 297.70

Molecular Weight (Monoisotopic): 297.0305

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 71.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.79

References

1. Padilla-Salinas R, Anderson R, Sakaniwa K, Zhang S, Nordeen P, Lu C, Shimizu T, Yin H..  (2019)  Discovery of Novel Small Molecule Dual Inhibitors Targeting Toll-Like Receptors 7 and 8.,  62  (22): [PMID:31687820] [10.1021/acs.jmedchem.9b01201]

Source

Source(1):

• Scientific Literature