N-(3-Cyano-2-(2'-ethoxybiphenyl-4-yl)-1,7-naphthyridin-4-yl)-alanine

ID: ALA5271652

Chembl Id: CHEMBL5271652

Max Phase: Preclinical

Molecular Formula: C26H22N4O3

Molecular Weight: 438.49

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(C)C(=O)O)c2C#N)cc1

Standard InChI:  InChI=1S/C26H22N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-13,15-16H,3H2,1-2H3,(H,29,30)(H,31,32)

Standard InChI Key:  VTNQCVCTWUXGQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271652

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.49

Molecular Weight (Monoisotopic): 438.1692

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 108.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.85

CX Basic pKa: 1.98

CX LogP: 3.61

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.84

References

1. Wortmann L, Bräuer N, Holton SJ, Irlbacher H, Weiske J, Lechner C, Meier R, Karén J, Siöberg CB, Pütter V, Christ CD, Ter Laak A, Lienau P, Lesche R, Nicke B, Cheung SH, Bauser M, Haegebarth A, von Nussbaum F, Mumberg D, Lemos C..  (2021)  Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.,  64  (21.0): [PMID:34699202] [10.1021/acs.jmedchem.1c01245]

Source

Source(1):

• Scientific Literature