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

ID: ALA3422775

PubChem CID: 118735875

Max Phase: Preclinical

Molecular Formula: C28H20N2O

Molecular Weight: 400.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(COc2ccc(-c3nc4ccccc4c4c3[nH]c3ccccc34)cc2)cc1

Standard InChI:  InChI=1S/C28H20N2O/c1-2-8-19(9-3-1)18-31-21-16-14-20(15-17-21)27-28-26(22-10-4-6-12-24(22)29-27)23-11-5-7-13-25(23)30-28/h1-17,30H,18H2

Standard InChI Key:  OTVYDHMAEFBUCT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.8918   -8.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3422775

   ---

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: 400.48

Molecular Weight (Monoisotopic): 400.1576

AlogP: 7.12

#Rotatable Bonds: 4

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 2.66

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.40

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