ID: ALA5282182

Max Phase: Preclinical

Molecular Formula: C23H21N3O9S

Molecular Weight: 515.50

Representations

Canonical SMILES:  CCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1

Standard InChI:  InChI=1S/C23H21N3O9S/c1-4-10(27)8-24-22(32)26-23-25-11-6-5-9(7-12(11)36-23)18-15(29)14(28)13-19(33-2)16(30)17(31)21(34-3)20(13)35-18/h5-7,29-31H,4,8H2,1-3H3,(H2,24,25,26,32)

Standard InChI Key:  MRGBLPQQHOOJIK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 515.50

Molecular Weight (Monoisotopic): 515.0999

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 180.45

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.11

CX Basic pKa:

CX LogP: 2.26

CX LogD: 1.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.11

References

1. Jalili-Baleh L, Babaei E, Abdpour S, Nasir Abbas Bukhari S, Foroumadi A, Ramazani A, Sharifzadeh M, Abdollahi M, Khoobi M..  (2018)  A review on flavonoid-based scaffolds as multi-target-directed ligands (MTDLs) for Alzheimer's disease.,  152  [PMID:29763806] [10.1016/j.ejmech.2018.05.004]

Source

Source(1):

• Scientific Literature