2-(4-((9H-carbazol-9-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-(5-bromo-2-methoxyphenyl)ethanone

ID: ALA4548709

PubChem CID: 155549282

Max Phase: Preclinical

Molecular Formula: C24H19BrN4O2

Molecular Weight: 475.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)cc1C(=O)Cn1cc(Cn2c3ccccc3c3ccccc32)nn1

Standard InChI:  InChI=1S/C24H19BrN4O2/c1-31-24-11-10-16(25)12-20(24)23(30)15-28-13-17(26-27-28)14-29-21-8-4-2-6-18(21)19-7-3-5-9-22(19)29/h2-13H,14-15H2,1H3

Standard InChI Key:  SDCTXUCKJRERJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.2020  -17.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1839  -20.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5299  -20.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3620  -21.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0037  -21.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8246  -21.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1716  -20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6916  -20.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8724  -20.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6562  -22.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1305  -23.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0351  -19.4234    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 28 22  1  0
 24 29  1  0
 29 30  1  0
 27 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548709

   ---

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: 475.35

Molecular Weight (Monoisotopic): 474.0691

AlogP: 5.09

#Rotatable Bonds: 6

Polar Surface Area: 61.94

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.18

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.27

References

1. Dhameja M, Gupta P..  (2019)  Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview.,  176  [PMID:31112894] [10.1016/j.ejmech.2019.04.025]

Source

Source(1):

• Scientific Literature