3-Amino-6-(difluoromethoxy)-N-(4-(piperazin-1-yl)phenethyl)thieno[2,3-b]pyridine-2-carboxamide

ID: ALA4514361

PubChem CID: 141734491

Max Phase: Preclinical

Molecular Formula: C21H23F2N5O2S

Molecular Weight: 447.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(OC(F)F)ccc12

Standard InChI:  InChI=1S/C21H23F2N5O2S/c22-21(23)30-16-6-5-15-17(24)18(31-20(15)27-16)19(29)26-8-7-13-1-3-14(4-2-13)28-11-9-25-10-12-28/h1-6,21,25H,7-12,24H2,(H,26,29)

Standard InChI Key:  WGCHGFOMIZDBIH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514361

   ---

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: 447.51

Molecular Weight (Monoisotopic): 447.1541

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 92.51

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 3.98

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.78

References

1.  (2017)  Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, 

Source

Source(1):

• Patent Bioactivity Data