ID: ALA5193643

Max Phase: Preclinical

Molecular Formula: C19H17NO4S

Molecular Weight: 355.42

Representations

Canonical SMILES:  COc1ccc2sc(C(=O)NC(=O)c3cc(C)ccc3OC)cc2c1

Standard InChI:  InChI=1S/C19H17NO4S/c1-11-4-6-15(24-3)14(8-11)18(21)20-19(22)17-10-12-9-13(23-2)5-7-16(12)25-17/h4-10H,1-3H3,(H,20,21,22)

Standard InChI Key:  SFMFTIKTLIRUSC-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: 355.42

Molecular Weight (Monoisotopic): 355.0878

AlogP: 3.80

#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: 7.77

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.35

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