2-(2-(9-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-9H-carbazol-2-yl)vinyl)-1-methylquinolinium iodide

ID: ALA4744803

PubChem CID: 162647928

Max Phase: Preclinical

Molecular Formula: C31H33IN2O3

Molecular Weight: 481.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCCOCCn1c2ccccc2c2ccc(/C=C/c3ccc4ccccc4[n+]3C)cc21.[I-]

Standard InChI:  InChI=1S/C31H33N2O3.HI/c1-32-26(15-13-25-7-3-5-9-29(25)32)14-11-24-12-16-28-27-8-4-6-10-30(27)33(31(28)23-24)17-18-35-21-22-36-20-19-34-2;/h3-16,23H,17-22H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  WQJVFAIVAXFZMQ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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    7.3066   -9.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0202  -11.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -9.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248   -7.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6870   -6.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9935   -4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  8 28  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2   1  -1  20   1
M  END

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: 481.62

Molecular Weight (Monoisotopic): 481.2486

AlogP: 5.62

#Rotatable Bonds: 11

Polar Surface Area: 36.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.40

References

1. Yu QQ,Wang MQ.  (2020)  Carbazole-based fluorescent probes for G-quadruplex DNA targeting with superior selectivity and low cytotoxicity.,  28  (17): [PMID:32773092] [10.1016/j.bmc.2020.115641]

Source

Source(1):

• Scientific Literature