N-(2-(3,4-Dimethoxyphenyl)thieno[2,3-b]pyrazin-7-yl)-cyclohexanecarboxamide

ID: ALA3334980

Chembl Id: CHEMBL3334980

PubChem CID: 118714183

Max Phase: Preclinical

Molecular Formula: C21H23N3O3S

Molecular Weight: 397.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC

Standard InChI:  InChI=1S/C21H23N3O3S/c1-26-17-9-8-14(10-18(17)27-2)15-11-22-21-19(23-15)16(12-28-21)24-20(25)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,24,25)

Standard InChI Key:  HHLFERIUOTYKKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3334980

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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: 397.50

Molecular Weight (Monoisotopic): 397.1460

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 73.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.29

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]

Source

Source(1):

• Scientific Literature