ID: ALA4217304

Max Phase: Preclinical

Molecular Formula: C20H17N3O6

Molecular Weight: 395.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCCO4)ccc2[nH]1

Standard InChI:  InChI=1S/C20H17N3O6/c1-27-19(25)15-10-16(24)13-8-11(2-4-14(13)23-15)21-20(26)22-12-3-5-17-18(9-12)29-7-6-28-17/h2-5,8-10H,6-7H2,1H3,(H,23,24)(H2,21,22,26)

Standard InChI Key:  NHOCBJUTPBPDCR-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: 395.37

Molecular Weight (Monoisotopic): 395.1117

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 118.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.79

CX Basic pKa:

CX LogP: 2.62

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

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