ID: ALA5191255

Max Phase: Preclinical

Molecular Formula: C18H14FNO4S

Molecular Weight: 359.38

Representations

Canonical SMILES:  COc1ccc2sc(C(=O)NC(=O)c3ccc(OC)c(F)c3)cc2c1

Standard InChI:  InChI=1S/C18H14FNO4S/c1-23-12-4-6-15-11(7-12)9-16(25-15)18(22)20-17(21)10-3-5-14(24-2)13(19)8-10/h3-9H,1-2H3,(H,20,21,22)

Standard InChI Key:  HPYDYTMXOHKQQR-UHFFFAOYSA-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: 359.38

Molecular Weight (Monoisotopic): 359.0628

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.19

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.71

References

1. El-Gamil DS, ElHady AK, Chen PJ, Hwang TL, Abadi AH, Abdel-Halim M, Engel M..  (2022)  Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker.,  238  [PMID:35635953] [10.1016/j.ejmech.2022.114411]

Source

Source(1):

• Scientific Literature