2-(4-((9H-carbazol-9-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylethanone

ID: ALA4550154

PubChem CID: 155550424

Max Phase: Preclinical

Molecular Formula: C23H18N4O

Molecular Weight: 366.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccccc1

Standard InChI:  InChI=1S/C23H18N4O/c28-23(17-8-2-1-3-9-17)16-26-14-18(24-25-26)15-27-21-12-6-4-10-19(21)20-11-5-7-13-22(20)27/h1-14H,15-16H2

Standard InChI Key:  IWLDOZJSJPHRDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.7040  -18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9472  -18.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7514  -19.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3131  -18.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0653  -17.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2681  -18.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098  -18.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2613  -20.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9700  -20.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0471  -21.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517  -21.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2744  -20.8443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7311  -20.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0961  -20.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5716  -21.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3933  -21.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2254  -22.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8672  -22.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6882  -21.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0352  -21.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5551  -20.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7357  -20.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
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  1 14  1  0
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 24 25  1  0
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 26 27  1  0
 27 28  2  0
 28 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4550154

   ---

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: 366.42

Molecular Weight (Monoisotopic): 366.1481

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.18

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.19

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