3-amino-6-methyl-N-[(2S)-2-(4-piperazin-1-ylphenyl)propyl]thieno[2,3-b]pyridine-2-carboxamide hydrochloride

ID: ALA4591793

Chembl Id: CHEMBL4591793

PubChem CID: 155568433

Max Phase: Preclinical

Molecular Formula: C22H28ClN5OS

Molecular Weight: 409.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CCNCC4)cc3)sc2n1.Cl

Standard InChI:  InChI=1S/C22H27N5OS.ClH/c1-14(16-4-6-17(7-5-16)27-11-9-24-10-12-27)13-25-21(28)20-19(23)18-8-3-15(2)26-22(18)29-20;/h3-8,14,24H,9-13,23H2,1-2H3,(H,25,28);1H/t14-;/m1./s1

Standard InChI Key:  RSMDWFFQEOQABE-PFEQFJNWSA-N

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: 409.56

Molecular Weight (Monoisotopic): 409.1936

AlogP: 3.13

#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: 8.89

CX LogP: 3.11

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.73

References

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

Source

Source(1):

• Patent Bioactivity Data