ID: ALA5267348

Max Phase: Preclinical

Molecular Formula: C20H15N3O2

Molecular Weight: 329.36

Representations

Canonical SMILES:  O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncccc12

Standard InChI:  InChI=1S/C20H15N3O2/c24-20(25)14-8-9-15-16-7-4-10-21-18(16)19(23-17(15)11-14)22-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,22,23)(H,24,25)

Standard InChI Key:  VBKHXXPYOSWXSA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 329.36

Molecular Weight (Monoisotopic): 329.1164

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.91

CX Basic pKa: 4.31

CX LogP: 2.90

CX LogD: 0.42

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.80

References

1. Davis-Gilbert ZW, Krämer A, Dunford JE, Howell S, Senbabaoglu F, Wells CI, Bashore FM, Havener TM, Smith JL, Hossain MA, Oppermann U, Drewry DH, Axtman AD..  (2023)  Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2.,  14  (4): [PMID:37077385] [10.1021/acsmedchemlett.2c00530]

Source

Source(1):

• Scientific Literature