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

ID: ALA3394102

Chembl Id: CHEMBL3394102

PubChem CID: 118725894

Max Phase: Preclinical

Molecular Formula: C22H19FN4O3S

Molecular Weight: 438.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CC2)ccn1

Standard InChI:  InChI=1S/C22H19FN4O3S/c1-13(28)25-18-12-15(8-10-24-18)21-20(14-2-4-16(23)5-3-14)26-22(27(21)17-6-7-17)31-11-9-19(29)30/h2-5,8-12,17H,6-7H2,1H3,(H,29,30)(H,24,25,28)/b11-9-

Standard InChI Key:  YMRWBKJYJJXFPZ-LUAWRHEFSA-N

Alternative Forms

1. Parent:

   

   ALA3394102

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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: 438.48

Molecular Weight (Monoisotopic): 438.1162

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.59

CX Basic pKa: 4.38

CX LogP: 2.99

CX LogD: 0.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.01

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