3-Phenyl-N-(4-piperidin-1-ylphenyl)pyrido[3,4-b]pyrazin-7-amine

ID: ALA3780571

Chembl Id: CHEMBL3780571

PubChem CID: 127031368

Max Phase: Preclinical

Molecular Formula: C24H23N5

Molecular Weight: 381.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1

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

Standard InChI Key:  BYHRBRFVUCUWQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780571

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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: 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: 6.56

CX LogP: 5.11

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.28

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