2-((1-((1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA4474410

PubChem CID: 155536994

Max Phase: Preclinical

Molecular Formula: C35H26N6O4

Molecular Weight: 594.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)cc3c2[nH]c2ccccc23)cc1OC

Standard InChI:  InChI=1S/C35H26N6O4/c1-44-29-14-13-21(15-30(29)45-2)32-33-27(24-9-3-4-12-28(24)37-33)16-22(36-32)17-40-18-23(38-39-40)19-41-34(42)25-10-5-7-20-8-6-11-26(31(20)25)35(41)43/h3-16,18,37H,17,19H2,1-2H3

Standard InChI Key:  DXSNVHDBEAQUCQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474410

   ---

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: 594.63

Molecular Weight (Monoisotopic): 594.2016

AlogP: 5.99

#Rotatable Bonds: 7

Polar Surface Area: 115.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: 4.01

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 7

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -0.73

References

1. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V..  (2019)  All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment.,  166  [PMID:30684866] [10.1016/j.ejmech.2019.01.028]

2. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

3. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature