ID: ALA4216767

Max Phase: Preclinical

Molecular Formula: C21H19N3O4

Molecular Weight: 377.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc4c(c3)CCC4)ccc2[nH]1

Standard InChI:  InChI=1S/C21H19N3O4/c1-28-20(26)18-11-19(25)16-10-15(7-8-17(16)24-18)23-21(27)22-14-6-5-12-3-2-4-13(12)9-14/h5-11H,2-4H2,1H3,(H,24,25)(H2,22,23,27)

Standard InChI Key:  OZEXGFIGGZEADZ-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: 377.40

Molecular Weight (Monoisotopic): 377.1376

AlogP: 3.45

#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: 4.11

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.91

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