(E)-N-(1,3-benzodioxol-5-ylmethyl)-1-[10-[(E)-1,3-benzodioxol-5-ylmethyliminomethyl]-9-anthryl]methanimine

ID: ALA4764525

PubChem CID: 162661688

Max Phase: Preclinical

Molecular Formula: C32H24N2O4

Molecular Weight: 500.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Cc1ccc2c(c1)OCO2)\c1c2ccccc2c(/C=N/Cc2ccc3c(c2)OCO3)c2ccccc12

Standard InChI:  InChI=1S/C32H24N2O4/c1-2-6-24-23(5-1)27(17-33-15-21-9-11-29-31(13-21)37-19-35-29)25-7-3-4-8-26(25)28(24)18-34-16-22-10-12-30-32(14-22)38-20-36-30/h1-14,17-18H,15-16,19-20H2/b33-17+,34-18+

Standard InChI Key:  KNOQTZUUJGQSMD-WMFSDKRHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764525

   ---

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: 500.55

Molecular Weight (Monoisotopic): 500.1736

AlogP: 6.69

#Rotatable Bonds: 6

Polar Surface Area: 61.64

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.99

CX LogP: 6.55

CX LogD: 6.53

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.17

References

1. Coban, Tomris, Robertson, Cameron, Schwikkard, Sianne, Singer, Richard, LeGresley, Adam.  (2021)  Synthesis and evaluation of bis(imino)anthracene derivatives as G-quadruplex ligands,  12  (5.0): [PMID:34124673] [10.1039/d0md00428f]

Source

Source(1):

• Scientific Literature