N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrido[3,4-b]pyrazin-8-amine

ID: ALA3782019

Chembl Id: CHEMBL3782019

PubChem CID: 57332970

Max Phase: Preclinical

Molecular Formula: C22H20N4O3

Molecular Weight: 388.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1

Standard InChI:  InChI=1S/C22H20N4O3/c1-27-15-6-4-14(5-7-15)18-13-24-19-11-23-12-20(22(19)26-18)25-17-10-16(28-2)8-9-21(17)29-3/h4-13,25H,1-3H3

Standard InChI Key:  UOJSYTFKPYHYHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3782019

   N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrido[3,4-b]pyrazin-8-amine

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: 388.43

Molecular Weight (Monoisotopic): 388.1535

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 78.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.61

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.82

References

1. Antoine M, Schuster T, Seipelt I, Aicher B, Teifel M, Gunther E, Gerlach M, Marchand P.  (2016)  Efficient synthesis of novel disubstituted pyrido[3,4-b]pyrazines for the design of protein kinase inhibitors,  7  (2): [10.1039/C5MD00424A]

Source

Source(1):

• Scientific Literature