ID: ALA4218784

Max Phase: Preclinical

Molecular Formula: C21H27N3O6

Molecular Weight: 417.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1

Standard InChI:  InChI=1S/C21H27N3O6/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)19(26)15-12-16(25)18-14(22-15)10-13(28-4)11-17(18)29-5/h10-12H,6-9H2,1-5H3,(H,22,25)

Standard InChI Key:  RGHTZRXUZTVFAB-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: 417.46

Molecular Weight (Monoisotopic): 417.1900

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 101.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.82

Np Likeness Score: -0.50

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