3-(1-(2-methylquinolin-4-yl)vinyl)-9H-carbazole

ID: ALA4467169

PubChem CID: 155532077

Max Phase: Preclinical

Molecular Formula: C24H18N2

Molecular Weight: 334.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc2[nH]c3ccccc3c2c1)c1cc(C)nc2ccccc12

Standard InChI:  InChI=1S/C24H18N2/c1-15-13-20(18-7-3-5-9-22(18)25-15)16(2)17-11-12-24-21(14-17)19-8-4-6-10-23(19)26-24/h3-14,26H,2H2,1H3

Standard InChI Key:  DDVGTZNMIQMXDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.3064  -27.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982  -26.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025  -28.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123  -28.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7273  -28.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098  -28.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8020  -27.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8364  -26.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1723  -28.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4596  -27.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710  -27.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736  -26.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655  -25.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533  -26.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542  -27.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728  -29.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0
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 18 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467169

   ---

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: 334.42

Molecular Weight (Monoisotopic): 334.1470

AlogP: 6.24

#Rotatable Bonds: 2

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.20

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.31

References

1. Naret T, Khelifi I, Provot O, Bignon J, Levaique H, Dubois J, Souce M, Kasselouri A, Deroussent A, Paci A, Varela PF, Gigant B, Alami M, Hamze A..  (2019)  1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation.,  62  (4): [PMID:30525602] [10.1021/acs.jmedchem.8b01386]

Source

Source(1):

• Scientific Literature