N-(5-(3,4-Dimethoxyphenyl)thieno[2,3-b]pyridin-3-yl)-cyclohexanecarboxamide

ID: ALA3334979

Chembl Id: CHEMBL3334979

PubChem CID: 118714182

Max Phase: Preclinical

Molecular Formula: C22H24N2O3S

Molecular Weight: 396.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC

Standard InChI:  InChI=1S/C22H24N2O3S/c1-26-19-9-8-15(11-20(19)27-2)16-10-17-18(13-28-22(17)23-12-16)24-21(25)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H,24,25)

Standard InChI Key:  HGVYGHNZFIZVJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3334979

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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: 396.51

Molecular Weight (Monoisotopic): 396.1508

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.26

CX Basic pKa: 1.56

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.21

References

1. Gao LJ, Kovackova S, Sála M, Ramadori AT, De Jonghe S, Herdewijn P..  (2014)  Discovery of dual death-associated protein related apoptosis inducing protein kinase 1 and 2 inhibitors by a scaffold hopping approach.,  57  (18): [PMID:25178155] [10.1021/jm5007929]

2. Wang S, Xu L, Lu YT, Liu YF, Han B, Liu T, Tang J, Li J, Wu J, Li JY, Yu LF, Yang F..  (2017)  Discovery of benzofuran-3(2H)-one derivatives as novel DRAK2 inhibitors that protect islet β-cells from apoptosis.,  130  [PMID:28249207] [10.1016/j.ejmech.2017.02.048]

Source

Source(1):

• Scientific Literature