N-(3-(5-(2-oxo-2-(3-phenylisoxazol-5-yl)ethylthio)-2H-tetrazol-2-yl)phenyl)acetamide

ID: ALA4588492

Chembl Id: CHEMBL4588492

PubChem CID: 2810543

Max Phase: Preclinical

Molecular Formula: C20H16N6O3S

Molecular Weight: 420.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3cc(-c4ccccc4)no3)n2)c1

Standard InChI:  InChI=1S/C20H16N6O3S/c1-13(27)21-15-8-5-9-16(10-15)26-23-20(22-25-26)30-12-18(28)19-11-17(24-29-19)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,21,27)

Standard InChI Key:  ZSSIYCOJZBCFEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588492

   N-[3-[5-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyltetrazol-2-yl]phenyl]acetamide

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: 420.45

Molecular Weight (Monoisotopic): 420.1005

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 115.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -2.11

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data