N'-((9-hexyl-9H-carbazol-3-yl)methylene)isonicotinohydrazide

ID: ALA5203048

PubChem CID: 168292974

Max Phase: Preclinical

Molecular Formula: C25H26N4O

Molecular Weight: 398.51

Names and Identifiers

Canonical SMILES:  CCCCCCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccncc3)ccc21

Standard InChI:  InChI=1S/C25H26N4O/c1-2-3-4-7-16-29-23-9-6-5-8-21(23)22-17-19(10-11-24(22)29)18-27-28-25(30)20-12-14-26-15-13-20/h5-6,8-15,17-18H,2-4,7,16H2,1H3,(H,28,30)/b27-18+

Standard InChI Key:  BDAQAGPYFUBFMX-OVVQPSECSA-N

Molfile:  

 
     RDKit          2D

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   -2.9028   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  7  6  2  0
  8  7  1  0
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  5  9  1  0
  2 10  1  0
 11 10  2  0
 12 11  1  0
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  3 13  1  0
  1 14  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 19  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 19 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5203048

   ---

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: 398.51

Molecular Weight (Monoisotopic): 398.2107

AlogP: 5.53

#Rotatable Bonds: 8

Polar Surface Area: 59.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.88

CX Basic pKa: 3.06

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -1.29

References

1. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(1):

• Scientific Literature