ID: ALA3394106

Max Phase: Preclinical

Molecular Formula: C23H21FN4O3S

Molecular Weight: 452.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CC2)ccn1

Standard InChI:  InChI=1S/C23H21FN4O3S/c1-14(29)26-19-12-17(8-10-25-19)22-21(16-4-6-18(24)7-5-16)27-23(32-11-9-20(30)31)28(22)13-15-2-3-15/h4-12,15H,2-3,13H2,1H3,(H,30,31)(H,25,26,29)/b11-9-

Standard InChI Key:  PPJNVHSJLHVKBI-LUAWRHEFSA-N

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

Properties

Molecular Weight: 452.51

Molecular Weight (Monoisotopic): 452.1318

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 4.41

CX LogP: 3.35

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.02

References

1. Muth F, Günther M, Bauer SM, Döring E, Fischer S, Maier J, Drückes P, Köppler J, Trappe J, Rothbauer U, Koch P, Laufer SA..  (2015)  Tetra-substituted pyridinylimidazoles as dual inhibitors of p38α mitogen-activated protein kinase and c-Jun N-terminal kinase 3 for potential treatment of neurodegenerative diseases.,  58  (1): [PMID:25475894] [10.1021/jm501557a]

2. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature