ID: ALA4217108

Max Phase: Preclinical

Molecular Formula: C24H20BrNO6S

Molecular Weight: 530.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C24H20BrNO6S/c1-30-17-9-7-15(8-10-17)20-14-22(27)24-21(12-18(31-2)13-23(24)32-3)26(20)33(28,29)19-6-4-5-16(25)11-19/h4-14H,1-3H3

Standard InChI Key:  JLOXUAKLSAJIKV-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: 530.40

Molecular Weight (Monoisotopic): 529.0195

AlogP: 4.69

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.52

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