3-amino-6-methyl-N-[2-[4-(10-oxa-3,7-diazaspiro[4.5]decan-3-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

ID: ALA4538094

PubChem CID: 153311010

Max Phase: Preclinical

Molecular Formula: C24H29N5O2S

Molecular Weight: 451.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CNCCO5)C4)cc3)sc2n1

Standard InChI:  InChI=1S/C24H29N5O2S/c1-16-2-7-19-20(25)21(32-23(19)28-16)22(30)27-10-8-17-3-5-18(6-4-17)29-12-9-24(15-29)14-26-11-13-31-24/h2-7,26H,8-15,25H2,1H3,(H,27,30)

Standard InChI Key:  YFNCJZDINCZFFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  1 32  1  0
 32  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538094

   ---

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: 451.60

Molecular Weight (Monoisotopic): 451.2042

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 2.57

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.19

References

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

Source

Source(1):

• Patent Bioactivity Data