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

ID: ALA5220375

PubChem CID: 168298377

Max Phase: Preclinical

Molecular Formula: C27H32N2O5

Molecular Weight: 464.56

Names and Identifiers

Canonical SMILES:  CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCCC2)c1

Standard InChI:  InChI=1S/C27H32N2O5/c1-29(15-6-16-32-23-13-11-21-12-14-26(30)34-25(21)18-23)19-20-7-5-10-24(17-20)33-27(31)28-22-8-3-2-4-9-22/h5,7,10-14,17-18,22H,2-4,6,8-9,15-16,19H2,1H3,(H,28,31)

Standard InChI Key:  RIBSWIDLITYLHS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220375

   ---

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: 464.56

Molecular Weight (Monoisotopic): 464.2311

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 81.01

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.60

CX LogP: 4.73

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.80

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