3-amino-N-[2-[4-[(5S)-3,9-diazaspiro[4.5]decan-3-yl]phenyl]ethyl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide

ID: ALA4587235

PubChem CID: 155566514

Max Phase: Preclinical

Molecular Formula: C25H31N5OS

Molecular Weight: 449.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@]5(CCCNC5)C4)cc3)sc2n1

Standard InChI:  InChI=1S/C25H31N5OS/c1-17-3-8-20-21(26)22(32-24(20)29-17)23(31)28-13-9-18-4-6-19(7-5-18)30-14-11-25(16-30)10-2-12-27-15-25/h3-8,27H,2,9-16,26H2,1H3,(H,28,31)/t25-/m0/s1

Standard InChI Key:  UBGTYXOXAHVQFB-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4587235

   ---

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: 449.62

Molecular Weight (Monoisotopic): 449.2249

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 83.28

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.07

CX LogP: 3.44

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.29

References

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

Source

Source(1):

• Patent Bioactivity Data