2-(4-((Dimethylcarbamoyl)oxy)phenyl)-4-oxo-4H-chromene-5,7-diyl bis(dimethylcarbamate)

ID: ALA4784106

Chembl Id: CHEMBL4784106

PubChem CID: 148291263

Max Phase: Preclinical

Molecular Formula: C24H25N3O8

Molecular Weight: 483.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25N3O8/c1-25(2)22(29)32-15-9-7-14(8-10-15)18-13-17(28)21-19(34-18)11-16(33-23(30)26(3)4)12-20(21)35-24(31)27(5)6/h7-13H,1-6H3

Standard InChI Key:  KXIDPZFBRBDRGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784106

   ---

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: 483.48

Molecular Weight (Monoisotopic): 483.1642

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 118.83

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: 0.19

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