ID: ALA5191525

Max Phase: Preclinical

Molecular Formula: C16H11FN2O3S

Molecular Weight: 330.34

Representations

Canonical SMILES:  COc1ccc2sc(C(=O)NC(=O)c3cccc(F)n3)cc2c1

Standard InChI:  InChI=1S/C16H11FN2O3S/c1-22-10-5-6-12-9(7-10)8-13(23-12)16(21)19-15(20)11-3-2-4-14(17)18-11/h2-8H,1H3,(H,19,20,21)

Standard InChI Key:  YGEWBHASCYHHKW-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: 330.34

Molecular Weight (Monoisotopic): 330.0474

AlogP: 3.01

#Rotatable Bonds: 3

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.65

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