ID: ALA5205729

Max Phase: Preclinical

Molecular Formula: C17H13NO3S

Molecular Weight: 311.36

Representations

Canonical SMILES:  COc1ccc2sc(C(=O)NC(=O)c3ccccc3)cc2c1

Standard InChI:  InChI=1S/C17H13NO3S/c1-21-13-7-8-14-12(9-13)10-15(22-14)17(20)18-16(19)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20)

Standard InChI Key:  XIZLPLSKPSWTRY-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: 311.36

Molecular Weight (Monoisotopic): 311.0616

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.19

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.39

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