ID: ALA4074524

Max Phase: Preclinical

Molecular Formula: C21H18FN5S

Molecular Weight: 391.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N)cc3)c2)[nH]1

Standard InChI:  InChI=1S/C21H18FN5S/c1-28-21-26-19(13-2-4-15(22)5-3-13)20(27-21)14-10-11-24-18(12-14)25-17-8-6-16(23)7-9-17/h2-12H,23H2,1H3,(H,24,25)(H,26,27)

Standard InChI Key:  ZTEDFSIIEDNHLZ-UHFFFAOYSA-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: 391.48

Molecular Weight (Monoisotopic): 391.1267

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.97

CX Basic pKa: 6.00

CX LogP: 4.90

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -1.37

References

1. Muth F, El-Gokha A, Ansideri F, Eitel M, Döring E, Sievers-Engler A, Lange A, Boeckler FM, Lämmerhofer M, Koch P, Laufer SA..  (2017)  Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c-Jun N-Terminal Kinase 3.,  60  (2): [PMID:27977190] [10.1021/acs.jmedchem.6b01180]

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