ID: ALA5201248

Max Phase: Preclinical

Molecular Formula: C24H21N5

Molecular Weight: 379.47

Representations

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1

Standard InChI:  InChI=1S/C24H21N5/c1-15-11-18(9-10-26-15)24-21-13-19(6-8-23(21)28-29-24)27-22-4-2-3-17-12-16(14-25)5-7-20(17)22/h5-13,22,27H,2-4H2,1H3,(H,28,29)/t22-/m1/s1

Standard InChI Key:  DPNPYGJVEWBPON-JOCHJYFZSA-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: 379.47

Molecular Weight (Monoisotopic): 379.1797

AlogP: 5.29

#Rotatable Bonds: 3

Polar Surface Area: 77.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.67

CX LogP: 4.29

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.34

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