2-(4-((Ethyl(methyl)carbamoyl)oxy)phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl ethyl(methyl)carbamate

ID: ALA4762069

Chembl Id: CHEMBL4762069

PubChem CID: 162659982

Max Phase: Preclinical

Molecular Formula: C23H24N2O7

Molecular Weight: 440.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24N2O7/c1-5-24(3)22(28)30-15-9-7-14(8-10-15)19-13-18(27)21-17(26)11-16(12-20(21)32-19)31-23(29)25(4)6-2/h7-13,26H,5-6H2,1-4H3

Standard InChI Key:  HVXLNJOMSHCFDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762069

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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: 440.45

Molecular Weight (Monoisotopic): 440.1584

AlogP: 4.07

#Rotatable Bonds: 5

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: 3.47

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: 0.35

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]

2. Mi J, He Y, Yang J, Zhou Y, Zhu G, Wu A, Liu W, Sang Z..  (2022)  Development of naringenin-O-carbamate derivatives as multi-target-directed liagnds for the treatment of Alzheimer's disease.,  60  [PMID:35065231] [10.1016/j.bmcl.2022.128574]

Source

Source(1):

• Scientific Literature