N-(4-(2-Ethyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridin-2-yl)cyclopropanecarboxamide

ID: ALA4536012

Chembl Id: CHEMBL4536012

PubChem CID: 155077159

Max Phase: Preclinical

Molecular Formula: C20H19FN4O

Molecular Weight: 350.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1

Standard InChI:  InChI=1S/C20H19FN4O/c1-2-16-23-18(12-5-7-15(21)8-6-12)19(24-16)14-9-10-22-17(11-14)25-20(26)13-3-4-13/h5-11,13H,2-4H2,1H3,(H,23,24)(H,22,25,26)

Standard InChI Key:  XBFRRCZSSOFGAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536012

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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: 350.40

Molecular Weight (Monoisotopic): 350.1543

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 5.92

CX LogP: 3.82

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.64

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