1-(5-{3-[4-methoxy-2-(trifluoromethyl)phenyl]pyridin-4-yl}-1,3-thiazol-2-yl)-2-methylpropan-1-one

ID: ALA5275515

Chembl Id: CHEMBL5275515

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O2S

Molecular Weight: 406.43

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H17F3N2O2S/c1-11(2)18(26)19-25-10-17(28-19)14-6-7-24-9-15(14)13-5-4-12(27-3)8-16(13)20(21,22)23/h4-11H,1-3H3

Standard InChI Key:  KLYBRRHNJXSSSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275515

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.43

Molecular Weight (Monoisotopic): 406.0963

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.52

References

1. Manetti F..  (2018)  Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials.,  155  [PMID:29908439] [10.1016/j.ejmech.2018.06.016]

Source

Source(1):

• Scientific Literature