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

ID: ALA3781028

Chembl Id: CHEMBL3781028

PubChem CID: 57332974

Max Phase: Preclinical

Molecular Formula: C24H23N5

Molecular Weight: 381.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1

Standard InChI:  InChI=1S/C24H23N5/c1-3-7-19(8-4-1)27-23-16-25-15-22-24(23)28-21(17-26-22)18-9-11-20(12-10-18)29-13-5-2-6-14-29/h1,3-4,7-12,15-17,27H,2,5-6,13-14H2

Standard InChI Key:  SZPJDPHRQQQTIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781028

   N-phenyl-2-(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: 381.48

Molecular Weight (Monoisotopic): 381.1953

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 53.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.27

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