ID: ALA5281562

Max Phase: Preclinical

Molecular Formula: C22H24F3N5O2S

Molecular Weight: 479.53

Representations

Canonical SMILES:  CCn1c(=O)/c(=C/Nc2cccc(CCN3CCCC3)c2)s/c1=C(\C#N)C(=O)NC(F)(F)F

Standard InChI:  InChI=1S/C22H24F3N5O2S/c1-2-30-20(32)18(33-21(30)17(13-26)19(31)28-22(23,24)25)14-27-16-7-5-6-15(12-16)8-11-29-9-3-4-10-29/h5-7,12,14,27H,2-4,8-11H2,1H3,(H,28,31)/b18-14-,21-17+

Standard InChI Key:  JINUYEMGHKIEKW-ADDAYVOGSA-N

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

Properties

Molecular Weight: 479.53

Molecular Weight (Monoisotopic): 479.1603

AlogP: 1.73

#Rotatable Bonds: 7

Polar Surface Area: 90.16

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa: 9.62

CX LogP: 2.33

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.57

References

1. Kaminskyy D, Kryshchyshyn A, Lesyk R..  (2017)  5-Ene-4-thiazolidinones - An efficient tool in medicinal chemistry.,  140  [PMID:28987611] [10.1016/j.ejmech.2017.09.031]

Source

Source(1):

• Scientific Literature