2-(4-((Ethyl(methyl)carbamoyl)oxy)phenyl)-4-oxo-4H-chromene-5,7-diyl bis(ethyl(methyl)carbamate)

ID: ALA4787451

Chembl Id: CHEMBL4787451

PubChem CID: 162667603

Max Phase: Preclinical

Molecular Formula: C27H31N3O8

Molecular Weight: 525.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H31N3O8/c1-7-28(4)25(32)35-18-12-10-17(11-13-18)21-16-20(31)24-22(37-21)14-19(36-26(33)29(5)8-2)15-23(24)38-27(34)30(6)9-3/h10-16H,7-9H2,1-6H3

Standard InChI Key:  MBGXXUPMENAELF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787451

   ---

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: 525.56

Molecular Weight (Monoisotopic): 525.2111

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 118.83

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: 0.12

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