2-(4-methoxyphenyl)-N-(4-(piperidin-1-yl)phenyl)pyrido[3,4-b]pyrazin-8-amine

ID: ALA3780971

Chembl Id: CHEMBL3780971

PubChem CID: 57332844

Max Phase: Preclinical

Molecular Formula: C25H25N5O

Molecular Weight: 411.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1

Standard InChI:  InChI=1S/C25H25N5O/c1-31-21-11-5-18(6-12-21)22-17-27-23-15-26-16-24(25(23)29-22)28-19-7-9-20(10-8-19)30-13-3-2-4-14-30/h5-12,15-17,28H,2-4,13-14H2,1H3

Standard InChI Key:  RTYGBULZXQMRLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780971

   2-(4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)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: 411.51

Molecular Weight (Monoisotopic): 411.2059

AlogP: 5.43

#Rotatable Bonds: 5

Polar Surface Area: 63.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.64

CX LogP: 4.36

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.20

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