5-Hydroxy-2-(4-((morpholine-4-carbonyl)oxy)phenyl)-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate

ID: ALA4800458

Chembl Id: CHEMBL4800458

PubChem CID: 162677267

Max Phase: Preclinical

Molecular Formula: C25H24N2O9

Molecular Weight: 496.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1

Standard InChI:  InChI=1S/C25H24N2O9/c28-19-13-18(35-25(31)27-7-11-33-12-8-27)14-22-23(19)20(29)15-21(36-22)16-1-3-17(4-2-16)34-24(30)26-5-9-32-10-6-26/h1-4,13-15,28H,5-12H2

Standard InChI Key:  BBWSYYZZFZXAFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800458

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.47

Molecular Weight (Monoisotopic): 496.1482

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 127.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: 0.08

References

1. Sang,Z.; Wang,K.; Shi,J.; Cheng,X.; Zhu,G.; Wei,R.; Ma,Q.; Yu,L.; Zhao,Y.; Tan,Z.; Liu,W..  (2020)  Apigenin-rivastigmine hybrids as multi-target-directed liagnds for the treatment of Alzheimer's disease.,  187  [PMID:31865014] [10.1016/j.ejmech.2019.111958]

Source

Source(1):

• Scientific Literature