2-(4-Methoxyphenyl)-N-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-amine

ID: ALA3780637

Chembl Id: CHEMBL3780637

PubChem CID: 127031675

Max Phase: Preclinical

Molecular Formula: C24H23N5O2

Molecular Weight: 413.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1

Standard InChI:  InChI=1S/C24H23N5O2/c1-30-20-8-2-17(3-9-20)22-16-26-23-21(28-22)10-11-25-24(23)27-18-4-6-19(7-5-18)29-12-14-31-15-13-29/h2-11,16H,12-15H2,1H3,(H,25,27)

Standard InChI Key:  SIQKTWQNQGTCLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780637

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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: 413.48

Molecular Weight (Monoisotopic): 413.1852

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 72.40

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: 2.88

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.31

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