N-(4-(1-Cyclohexyl-4-(4-fluorophenyl)-2-((6-iodopyridin-2-yl)thio)-1H-imidazol-5-yl)pyridin-2-yl)acetamide

ID: ALA3394118

Chembl Id: CHEMBL3394118

PubChem CID: 118725909

Max Phase: Preclinical

Molecular Formula: C27H25FIN5OS

Molecular Weight: 613.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(Sc3cccc(I)n3)n2C2CCCCC2)ccn1

Standard InChI:  InChI=1S/C27H25FIN5OS/c1-17(35)31-23-16-19(14-15-30-23)26-25(18-10-12-20(28)13-11-18)33-27(34(26)21-6-3-2-4-7-21)36-24-9-5-8-22(29)32-24/h5,8-16,21H,2-4,6-7H2,1H3,(H,30,31,35)

Standard InChI Key:  GCKKLKCOSMLACG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3394118

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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: 613.50

Molecular Weight (Monoisotopic): 613.0809

AlogP: 7.37

#Rotatable Bonds: 6

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.11

CX Basic pKa: 3.83

CX LogP: 7.45

CX LogD: 7.45

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.23

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