N-(3-Methoxyphenyl)-2-phenylpyrido[3,4-b]pyrazin-7-amine

ID: ALA3781159

Chembl Id: CHEMBL3781159

PubChem CID: 127033165

Max Phase: Preclinical

Molecular Formula: C20H16N4O

Molecular Weight: 328.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1

Standard InChI:  InChI=1S/C20H16N4O/c1-25-16-9-5-8-15(10-16)23-20-11-17-19(13-22-20)21-12-18(24-17)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23)

Standard InChI Key:  WDUHSVJZBUZHNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781159

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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: 328.38

Molecular Weight (Monoisotopic): 328.1324

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 59.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.17

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