2-(4-(4-Fluorophenyl)-5-(2-(3-methylbutan-2-ylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)ethanol

ID: ALA524174

Chembl Id: CHEMBL524174

PubChem CID: 24805930

Max Phase: Preclinical

Molecular Formula: C21H25FN4OS

Molecular Weight: 400.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1

Standard InChI:  InChI=1S/C21H25FN4OS/c1-13(2)14(3)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(26-20)28-11-10-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,24)(H,25,26)

Standard InChI Key:  WWSBAAXRYHTMOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA524174

   2-(4-(4-Fluorophenyl)-5-(2-(3-methylbutan-2-ylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)ethanol

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

Calculated Properties

Molecular Weight: 400.52

Molecular Weight (Monoisotopic): 400.1733

AlogP: 4.82

#Rotatable Bonds: 8

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.92

CX Basic pKa: 6.36

CX LogP: 4.47

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.32

References

1. Pierre Koch, Christiane Bäuerlein, Hartmut Jank, Stefan Laufer..  (2008)  Targeting the ribose and phosphate binding site of p38 mitogen-activated protein (MAP) kinase: synthesis and biological testing of 2-alkylsulfanyl-, 4(5)-aryl-, 5(4)-heteroaryl-substituted imidazoles.,  51  (18): [PMID:18763757] [10.1021/jm800373t]

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