(Z)-3-((5-(2-Acetamidopyridin-4-yl)-1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-2-yl)thio)acrylic acid

ID: ALA3394105

Chembl Id: CHEMBL3394105

PubChem CID: 118725897

Max Phase: Preclinical

Molecular Formula: C25H25FN4O3S

Molecular Weight: 480.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCCCC2)ccn1

Standard InChI:  InChI=1S/C25H25FN4O3S/c1-16(31)28-21-15-18(11-13-27-21)24-23(17-7-9-19(26)10-8-17)29-25(34-14-12-22(32)33)30(24)20-5-3-2-4-6-20/h7-15,20H,2-6H2,1H3,(H,32,33)(H,27,28,31)/b14-12-

Standard InChI Key:  GTIQIAGCTCXGCN-OWBHPGMISA-N

Alternative Forms

1. Parent:

   

   ALA3394105

   ---

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: 480.57

Molecular Weight (Monoisotopic): 480.1631

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.63

CX Basic pKa: 4.39

CX LogP: 4.40

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.94

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]

Source

Source(1):

• Scientific Literature