[4-[(E)-2-[3,5-bis[(4-benzylpiperazine-1-carbonyl)oxy]phenyl]vinyl]phenyl]4-benzylpiperazine-1-carboxylate

ID: ALA5220947

Chembl Id: CHEMBL5220947

PubChem CID: 71599293

Max Phase: Preclinical

Molecular Formula: C50H54N6O6

Molecular Weight: 835.02

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(/C=C/c2cc(OC(=O)N3CCN(Cc4ccccc4)CC3)cc(OC(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1)N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C50H54N6O6/c57-48(54-28-22-51(23-29-54)37-41-10-4-1-5-11-41)60-45-20-18-40(19-21-45)16-17-44-34-46(61-49(58)55-30-24-52(25-31-55)38-42-12-6-2-7-13-42)36-47(35-44)62-50(59)56-32-26-53(27-33-56)39-43-14-8-3-9-15-43/h1-21,34-36H,22-33,37-39H2/b17-16+

Standard InChI Key:  YSWDKXWUMTUTLY-WUKNDPDISA-N

Alternative Forms

1. Parent:

   

   ALA5220947

   [4-[(E)-2-[3,5-bis[(4-benzylpiperazine-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzylpiperazine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 835.02

Molecular Weight (Monoisotopic): 834.4105

AlogP: 7.81

#Rotatable Bonds: 11

Polar Surface Area: 98.34

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 7.29

CX LogP: 8.19

CX LogD: 7.89

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: -0.37

References

1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z..  (2022)  Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease.,  240  [PMID:35858523] [10.1016/j.ejmech.2022.114606]

Source

Source(1):

• Scientific Literature