ID: ALA5187271

Max Phase: Preclinical

Molecular Formula: C20H15N5

Molecular Weight: 325.38

Representations

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1

Standard InChI:  InChI=1S/C20H15N5/c1-13-10-14(8-9-22-13)20-17-11-16(6-7-19(17)24-25-20)23-18-5-3-2-4-15(18)12-21/h2-11,23H,1H3,(H,24,25)

Standard InChI Key:  YILNWNTWLAQENW-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: 325.38

Molecular Weight (Monoisotopic): 325.1327

AlogP: 4.55

#Rotatable Bonds: 3

Polar Surface Area: 77.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.74

References

1. Leśniak RK, Nichols RJ, Schonemann M, Zhao J, Gajera CR, Fitch WL, Lam G, Nguyen KC, Smith M, Montine TJ..  (2022)  Discovery of G2019S-Selective Leucine Rich Repeat Protein Kinase 2 inhibitors with in vivo efficacy.,  229  [PMID:34992038] [10.1016/j.ejmech.2021.114080]

Source

Source(1):

• Scientific Literature