ID: ALA4207513

Max Phase: Preclinical

Molecular Formula: C22H25N3O4

Molecular Weight: 395.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2[nH]1

Standard InChI:  InChI=1S/C22H25N3O4/c1-29-20(27)18-8-19(26)16-7-15(2-3-17(16)24-18)23-21(28)25-22-9-12-4-13(10-22)6-14(5-12)11-22/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H,24,26)(H2,23,25,28)

Standard InChI Key:  GCJOAIWENCAGKV-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: 395.46

Molecular Weight (Monoisotopic): 395.1845

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 100.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.79

CX Basic pKa:

CX LogP: 3.18

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -0.94

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