6-(4-(Quinolin-2-yl)phenyl)-7H-indolo[2,3-c]quinoline

ID: ALA3422782

PubChem CID: 118735882

Max Phase: Preclinical

Molecular Formula: C24H15N3

Molecular Weight: 345.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2nc(-c3nc4ccccc4c4c3[nH]c3ccccc34)ccc2c1

Standard InChI:  InChI=1S/C24H15N3/c1-4-10-18-15(7-1)13-14-21(25-18)23-24-22(16-8-2-5-11-19(16)26-23)17-9-3-6-12-20(17)27-24/h1-14,27H

Standard InChI Key:  XZDAMNZCYGYLOX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.2747   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7333    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8220   -4.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -6.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -7.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3717   -6.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3422782

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.41

Molecular Weight (Monoisotopic): 345.1266

AlogP: 6.08

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa: 2.27

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 6

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.26

References

1. Srihari P, Padmabhavani B, Ramesh S, Bharath Kumar Y, Singh A, Ummanni R..  (2015)  PMA-SiO2 catalyzed synthesis of indolo[2,3-c]quinolines as potent anti cancer agents.,  25  (11): [PMID:25933593] [10.1016/j.bmcl.2015.04.018]

Source

Source(1):

• Scientific Literature