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

ID: ALA4795422

Chembl Id: CHEMBL4795422

PubChem CID: 162672546

Max Phase: Preclinical

Molecular Formula: C24H25N3O11

Molecular Weight: 531.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25N3O11/c1-25(32-4)22(29)35-15-9-7-14(8-10-15)18-13-17(28)21-19(37-18)11-16(36-23(30)26(2)33-5)12-20(21)38-24(31)27(3)34-6/h7-13H,1-6H3

Standard InChI Key:  BFOHLCXWDVQYDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795422

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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: 531.47

Molecular Weight (Monoisotopic): 531.1489

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 146.52

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

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]

Source

Source(1):

• Scientific Literature