N-(4-(4-(4-Fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)pyridin-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

ID: ALA4513323

PubChem CID: 155538942

Max Phase: Preclinical

Molecular Formula: C26H25FN4O4S

Molecular Weight: 508.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H25FN4O4S/c1-33-19-11-15(12-20(34-2)25(19)35-3)13-22(32)29-21-14-17(9-10-28-21)24-23(30-26(31-24)36-4)16-5-7-18(27)8-6-16/h5-12,14H,13H2,1-4H3,(H,30,31)(H,28,29,32)

Standard InChI Key:  UXMOTLPQGDBXOT-UHFFFAOYSA-N

Molfile:  

 
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    6.3415  -14.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3973  -18.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513323

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.58

Molecular Weight (Monoisotopic): 508.1581

AlogP: 5.21

#Rotatable Bonds: 9

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.91

CX Basic pKa: 4.23

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.17

References

1. Heider F, Ansideri F, Tesch R, Pantsar T, Haun U, Döring E, Kudolo M, Poso A, Albrecht W, Laufer SA, Koch P..  (2019)  Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors.,  175  [PMID:31096153] [10.1016/j.ejmech.2019.04.035]

Source

Source(1):

• Scientific Literature