sodium 6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)imidazo[4,5-b]pyridin-3-ide

ID: ALA4459447

Chembl Id: CHEMBL4459447

PubChem CID: 155527047

Max Phase: Preclinical

Molecular Formula: C16H17N4NaO3S

Molecular Weight: 346.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cnc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]

Standard InChI:  InChI=1S/C16H17N4O3S.Na/c1-9-6-17-13(10(2)14(9)23-4)8-24(21)16-19-12-5-11(22-3)7-18-15(12)20-16;/h5-7H,8H2,1-4H3;/q-1;+1

Standard InChI Key:  IBOJKKLWGJDCIM-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

Calculated Properties

Molecular Weight: 346.41

Molecular Weight (Monoisotopic): 346.1100

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 95.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 4.77

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.64

References

1.  (2018)  INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, 

Source

Source(1):

• Patent Bioactivity Data