5-(2,3-dimethylphenyl)-N-ethyl-N-(6-methoxypyridin-3-yl)pyrazine-2-carboxamide

ID: ALA1090654

PubChem CID: 46830096

Max Phase: Preclinical

Molecular Formula: C21H22N4O2

Molecular Weight: 362.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)c1cnc(-c2cccc(C)c2C)cn1)c1ccc(OC)nc1

Standard InChI:  InChI=1S/C21H22N4O2/c1-5-25(16-9-10-20(27-4)24-11-16)21(26)19-13-22-18(12-23-19)17-8-6-7-14(2)15(17)3/h6-13H,5H2,1-4H3

Standard InChI Key:  NSJAQLDCCBDFPD-UHFFFAOYSA-N

Molfile:  

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   14.2402  -26.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3700  -23.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6629  -23.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5195  -23.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000  -22.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2494  -25.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2413  -24.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5379  -26.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8281  -27.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6728  -26.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2298  -22.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2399  -26.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1090654

   5-(2,3-dimethylphenyl)-N-ethyl-N-(6-methoxypyridin-3-yl)pyrazine-2-carboxamide

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: 362.43

Molecular Weight (Monoisotopic): 362.1743

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 68.21

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.98

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.70

References

1. Brown A, Ellis D, Wallace O, Ralph M..  (2010)  Identification of amide bioisosteres of triazole oxytocin antagonists.,  20  (7): [PMID:20189387] [10.1016/j.bmcl.2010.02.018]

Source

Source(1):

• Scientific Literature