3-hydroxy-2-((1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl)-5-pentylphenyl 4-bromobenzyl(methyl)carbamate

ID: ALA4858546

PubChem CID: 164609922

Max Phase: Preclinical

Molecular Formula: C30H38BrNO3

Molecular Weight: 540.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Br)cc1

Standard InChI:  InChI=1S/C30H38BrNO3/c1-6-7-8-9-23-17-27(33)29(26-16-21(4)10-15-25(26)20(2)3)28(18-23)35-30(34)32(5)19-22-11-13-24(31)14-12-22/h11-14,16-18,25-26,33H,2,6-10,15,19H2,1,3-5H3/t25-,26+/m0/s1

Standard InChI Key:  BPMDMDROJOGDRW-IZZNHLLZSA-N

Molfile:  

 
     RDKit          2D

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   17.5393  -10.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2574  -11.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2600  -12.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6863  -11.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6868  -12.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3954  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322  -12.7666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.4720  -11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 10  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4858546

   ---

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: 540.54

Molecular Weight (Monoisotopic): 539.2035

AlogP: 8.53

#Rotatable Bonds: 9

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.87

CX Basic pKa: ┄

CX LogP: 8.84

CX LogD: 8.83

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: 0.86

References

1. Jiang X, Zhang Z, Zuo J, Wu C, Zha L, Xu Y, Wang S, Shi J, Liu XH, Zhang J, Tang W..  (2021)  Novel cannabidiol-carbamate hybrids as selective BuChE inhibitors: Docking-based fragment reassembly for the development of potential therapeutic agents against Alzheimer's disease.,  223  [PMID:34371367] [10.1016/j.ejmech.2021.113735]

Source

Source(1):

• Scientific Literature