5-Hydroxy-2-(4-((methoxy(methyl)carbamoyl)oxy)phenyl)-4-oxo-4H-chromen-7-yl methoxy(methyl)carbamate

ID: ALA4789142

Chembl Id: CHEMBL4789142

PubChem CID: 162669317

Max Phase: Preclinical

Molecular Formula: C21H20N2O9

Molecular Weight: 444.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H20N2O9/c1-22(28-3)20(26)30-13-7-5-12(6-8-13)17-11-16(25)19-15(24)9-14(10-18(19)32-17)31-21(27)23(2)29-4/h5-11,24H,1-4H3

Standard InChI Key:  MAYVYUJUNJKXFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789142

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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: 444.40

Molecular Weight (Monoisotopic): 444.1169

AlogP: 3.15

#Rotatable Bonds: 5

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: 6.89

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

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