(R)-2-((3,5-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole

ID: ALA4458111

Chembl Id: CHEMBL4458111

PubChem CID: 92975736

Max Phase: Preclinical

Molecular Formula: C17H16F3N3O2S

Molecular Weight: 383.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c(C)c1OCC(F)(F)F

Standard InChI:  InChI=1S/C17H16F3N3O2S/c1-10-7-21-14(11(2)15(10)25-9-17(18,19)20)8-26(24)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)/t26-/m1/s1

Standard InChI Key:  FPVRBOKLMQOBQO-AREMUKBSSA-N

Alternative Forms

1. Parent:

   

   ALA4458111

   2-[(R)-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole

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: 383.39

Molecular Weight (Monoisotopic): 383.0915

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa: 4.67

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.08

References

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

Source

Source(1):

• Patent Bioactivity Data