ID: ALA4214363

Max Phase: Preclinical

Molecular Formula: C24H20N2O6S

Molecular Weight: 464.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccccc4)cc3)[nH]c2c1

Standard InChI:  InChI=1S/C24H20N2O6S/c1-31-16-12-19-23(22(13-16)32-2)21(27)14-20(26-19)24(28)25-15-8-10-18(11-9-15)33(29,30)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,25,28)(H,26,27)

Standard InChI Key:  POLQMXPADSZBNI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 464.50

Molecular Weight (Monoisotopic): 464.1042

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 114.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.75

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature