ID: ALA478850

Max Phase: Preclinical

Molecular Formula: C20H19NO8

Molecular Weight: 401.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C20H19NO8/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)29-19)9-21-3-5-28-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2

Standard InChI Key:  AXRHXXMWCDPIIB-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: 401.37

Molecular Weight (Monoisotopic): 401.1111

AlogP: 1.82

#Rotatable Bonds: 3

Polar Surface Area: 143.83

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.94

CX Basic pKa: 4.98

CX LogP: 1.29

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 0.72

References

1. Zhang S, Ma J, Bao Y, Yang P, Zou L, Li K, Sun X..  (2008)  Nitrogen-containing flavonoid analogues as CDK1/cyclin B inhibitors: synthesis, SAR analysis, and biological activity.,  16  (15): [PMID:18639462] [10.1016/j.bmc.2008.06.055]

2. Joshi D, Field J, Murphy J, Abdelrahim M, Schönherr H, Sparrow JR, Ellestad G, Nakanishi K, Zask A..  (2013)  Synthesis of antioxidants for prevention of age-related macular degeneration.,  76  (3): [PMID:23346866] [10.1021/np300769c]

Source

Source(1):

• Scientific Literature