2-(4-((Diethylcarbamoyl)oxy)phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl diethylcarbamate

ID: ALA4792211

Chembl Id: CHEMBL4792211

PubChem CID: 162670863

Max Phase: Preclinical

Molecular Formula: C25H28N2O7

Molecular Weight: 468.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(CC)CC)cc3o2)cc1

Standard InChI:  InChI=1S/C25H28N2O7/c1-5-26(6-2)24(30)32-17-11-9-16(10-12-17)21-15-20(29)23-19(28)13-18(14-22(23)34-21)33-25(31)27(7-3)8-4/h9-15,28H,5-8H2,1-4H3

Standard InChI Key:  HEOHQJXAJZHHDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792211

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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: 468.51

Molecular Weight (Monoisotopic): 468.1897

AlogP: 4.85

#Rotatable Bonds: 7

Polar Surface Area: 109.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: 0.31

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