4-methoxy-N-[[9-[(4-methoxyanilino)methyl]-1,10-phenanthrolin-2-yl]methyl]aniline

ID: ALA5219126

Chembl Id: CHEMBL5219126

PubChem CID: 168299652

Max Phase: Preclinical

Molecular Formula: C28H26N4O2

Molecular Weight: 450.54

Names and Identifiers

Canonical SMILES:  COc1ccc(NCc2ccc3ccc4ccc(CNc5ccc(OC)cc5)nc4c3n2)cc1

Standard InChI:  InChI=1S/C28H26N4O2/c1-33-25-13-9-21(10-14-25)29-17-23-7-5-19-3-4-20-6-8-24(32-28(20)27(19)31-23)18-30-22-11-15-26(34-2)16-12-22/h3-16,29-30H,17-18H2,1-2H3

Standard InChI Key:  AAXVXLGJEAYLRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219126

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.54

Molecular Weight (Monoisotopic): 450.2056

AlogP: 6.02

#Rotatable Bonds: 8

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.53

References

1. Figueiredo J, Carreira-Barral I, Quesada R, Mergny JL, Cruz C..  (2022)  Synthesis and evaluation of 2,9-disubstituted-1,10-phenanthroline derivatives as G-quadruplex binders.,  73  [PMID:36208542] [10.1016/j.bmc.2022.116971]

Source

Source(1):

• Scientific Literature