ID: ALA4217095

Max Phase: Preclinical

Molecular Formula: C25H22N2O8S

Molecular Weight: 510.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C25H22N2O8S/c1-15-5-10-19(13-20(15)27(29)30)36(31,32)26-21(16-6-8-17(33-2)9-7-16)14-23(28)25-22(26)11-18(34-3)12-24(25)35-4/h5-14H,1-4H3

Standard InChI Key:  XLHFKAWHRKMQOT-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: 510.52

Molecular Weight (Monoisotopic): 510.1097

AlogP: 4.15

#Rotatable Bonds: 7

Polar Surface Area: 126.97

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.73

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