ID: ALA4218874

Max Phase: Preclinical

Molecular Formula: C25H23NO4

Molecular Weight: 401.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H23NO4/c1-28-19-11-9-18(10-12-19)21-15-23(27)25-22(13-20(29-2)14-24(25)30-3)26(21)16-17-7-5-4-6-8-17/h4-15H,16H2,1-3H3

Standard InChI Key:  ZBFYZZPSJKUOEE-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: 401.46

Molecular Weight (Monoisotopic): 401.1627

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.86

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.13

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