7-amino-3-methyl-N-(4-(piperazin-1-yl)phenethyl)thieno[3,2-b]pyrazine-6-carboxamide

ID: ALA4176483

Chembl Id: CHEMBL4176483

PubChem CID: 139578266

Max Phase: Preclinical

Molecular Formula: C20H24N6OS

Molecular Weight: 396.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1

Standard InChI:  InChI=1S/C20H24N6OS/c1-13-12-24-17-16(21)18(28-20(17)25-13)19(27)23-7-6-14-2-4-15(5-3-14)26-10-8-22-9-11-26/h2-5,12,22H,6-11,21H2,1H3,(H,23,27)

Standard InChI Key:  DDSYMWYFBWUMQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176483

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.52

Molecular Weight (Monoisotopic): 396.1732

AlogP: 1.96

#Rotatable Bonds: 5

Polar Surface Area: 96.17

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: 1.91

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.56

References

1. Kargbo RB..  (2017)  Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases.,  8  (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449]

2.  (2017)  Thienopyrazine carboxamides as ubiquitin-specific protease inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data