ID: ALA4546829

Max Phase: Preclinical

Molecular Formula: C23H20FNO4S

Molecular Weight: 425.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2ccccc2F)C3)cc1

Standard InChI:  InChI=1S/C23H20FNO4S/c1-30(27,28)18-11-9-15(10-12-18)19-7-4-5-16-13-17(29-22(16)19)14-25-23(26)20-6-2-3-8-21(20)24/h2-12,17H,13-14H2,1H3,(H,25,26)

Standard InChI Key:  JGQWHBPAJGRBFK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.48

Molecular Weight (Monoisotopic): 425.1097

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -1.23

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature