2-(4-((Diphenylcarbamoyl)oxy)phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl diphenylcarbamate

ID: ALA4745591

Chembl Id: CHEMBL4745591

PubChem CID: 162648077

Max Phase: Preclinical

Molecular Formula: C41H28N2O7

Molecular Weight: 660.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(c4ccccc4)c4ccccc4)cc3o2)cc1)N(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C41H28N2O7/c44-35-25-34(49-41(47)43(31-17-9-3-10-18-31)32-19-11-4-12-20-32)26-38-39(35)36(45)27-37(50-38)28-21-23-33(24-22-28)48-40(46)42(29-13-5-1-6-14-29)30-15-7-2-8-16-30/h1-27,44H

Standard InChI Key:  FVSVQJANVZBUMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745591

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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: 660.68

Molecular Weight (Monoisotopic): 660.1897

AlogP: 9.84

#Rotatable Bonds: 7

Polar Surface Area: 109.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 9.39

CX LogD: 8.78

Aromatic Rings: 7

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: 0.13

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