2-(4-((Dimethylcarbamoyl)oxy)phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl dimethylcarbamate

ID: ALA4762284

Chembl Id: CHEMBL4762284

PubChem CID: 162659755

Max Phase: Preclinical

Molecular Formula: C21H20N2O7

Molecular Weight: 412.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H20N2O7/c1-22(2)20(26)28-13-7-5-12(6-8-13)17-11-16(25)19-15(24)9-14(10-18(19)30-17)29-21(27)23(3)4/h5-11,24H,1-4H3

Standard InChI Key:  LDSKYHJNCARWJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762284

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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: 412.40

Molecular Weight (Monoisotopic): 412.1271

AlogP: 3.29

#Rotatable Bonds: 3

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: 2.76

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: 0.44

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