[3-[[methyl-[7-[4-(4-oxochromen-2-yl)phenoxy]heptyl]amino]methyl]phenyl]N-methylcarbamate

ID: ALA5218632

PubChem CID: 168298788

Max Phase: Preclinical

Molecular Formula: C32H36N2O5

Molecular Weight: 528.65

Names and Identifiers

Canonical SMILES:  CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)c1

Standard InChI:  InChI=1S/C32H36N2O5/c1-33-32(36)38-27-12-10-11-24(21-27)23-34(2)19-8-4-3-5-9-20-37-26-17-15-25(16-18-26)31-22-29(35)28-13-6-7-14-30(28)39-31/h6-7,10-18,21-22H,3-5,8-9,19-20,23H2,1-2H3,(H,33,36)

Standard InChI Key:  NIVUGJNFXBTADH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218632

   ---

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: 528.65

Molecular Weight (Monoisotopic): 528.2624

AlogP: 6.64

#Rotatable Bonds: 13

Polar Surface Area: 81.01

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.07

CX LogP: 5.96

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.45

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