3-amino-N-[2-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)phenyl]ethyl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide

ID: ALA4514423

PubChem CID: 153311052

Max Phase: Preclinical

Molecular Formula: C23H24N6OS

Molecular Weight: 432.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5cncc5C4)cc3)sc2n1

Standard InChI:  InChI=1S/C23H24N6OS/c1-15-2-7-19-20(24)21(31-23(19)27-15)22(30)26-9-8-16-3-5-17(6-4-16)28-10-11-29-14-25-12-18(29)13-28/h2-7,12,14H,8-11,13,24H2,1H3,(H,26,30)

Standard InChI Key:  UBUZZQVWJYULSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4514423

   ---

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: 432.55

Molecular Weight (Monoisotopic): 432.1732

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 89.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.15

CX LogP: 2.86

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.76

References

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

Source

Source(1):

• Patent Bioactivity Data