ID: ALA4218283

Max Phase: Preclinical

Molecular Formula: C20H19NO7S

Molecular Weight: 417.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2c(OC)cc(OC)cc2n1S(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C20H19NO7S/c1-12-5-7-14(8-6-12)29(24,25)21-15-9-13(26-2)10-18(27-3)19(15)17(22)11-16(21)20(23)28-4/h5-11H,1-4H3

Standard InChI Key:  NJAYUZJAOVJVSN-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: 417.44

Molecular Weight (Monoisotopic): 417.0882

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 100.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.54

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