[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl]N-cyclopentylcarbamate

ID: ALA5218447

PubChem CID: 168298066

Max Phase: Preclinical

Molecular Formula: C26H30N2O5

Molecular Weight: 450.54

Names and Identifiers

Canonical SMILES:  CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCC2)c1

Standard InChI:  InChI=1S/C26H30N2O5/c1-28(14-5-15-31-22-12-10-20-11-13-25(29)33-24(20)17-22)18-19-6-4-9-23(16-19)32-26(30)27-21-7-2-3-8-21/h4,6,9-13,16-17,21H,2-3,5,7-8,14-15,18H2,1H3,(H,27,30)

Standard InChI Key:  ZXMQJWJQVOCYQO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218447

   ---

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: 450.54

Molecular Weight (Monoisotopic): 450.2155

AlogP: 4.72

#Rotatable Bonds: 9

Polar Surface Area: 81.01

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.60

CX LogP: 4.28

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.81

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