ID: ALA4215920

Max Phase: Preclinical

Molecular Formula: C24H19FN2O5

Molecular Weight: 434.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1

Standard InChI:  InChI=1S/C24H19FN2O5/c1-30-18-11-19-23(22(12-18)31-2)21(28)13-20(27-19)24(29)26-15-5-9-17(10-6-15)32-16-7-3-14(25)4-8-16/h3-13H,1-2H3,(H,26,29)(H,27,28)

Standard InChI Key:  ASTCBOCXUUJTAH-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: 434.42

Molecular Weight (Monoisotopic): 434.1278

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 89.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.89

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.64

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