N-(4-Morpholin-4-ylphenyl)-2-phenylpyrido[3,4-b]pyrazin-5-amine

ID: ALA3780515

Chembl Id: CHEMBL3780515

PubChem CID: 127031386

Max Phase: Preclinical

Molecular Formula: C23H21N5O

Molecular Weight: 383.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1

Standard InChI:  InChI=1S/C23H21N5O/c1-2-4-17(5-3-1)21-16-25-22-20(27-21)10-11-24-23(22)26-18-6-8-19(9-7-18)28-12-14-29-15-13-28/h1-11,16H,12-15H2,(H,24,26)

Standard InChI Key:  UXNGTVMJGBIVEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780515

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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: 383.46

Molecular Weight (Monoisotopic): 383.1746

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 63.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.86

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.41

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