N'-[[9-[(2-aminoethylamino)methyl]-1,10-phenanthrolin-2-yl]methyl]ethane-1,2-diamine 2,2,2-trifluoroacetic acid

ID: ALA5218701

Chembl Id: CHEMBL5218701

PubChem CID: 168299637

Max Phase: Preclinical

Molecular Formula: C26H28F12N6O8

Molecular Weight: 324.43

Names and Identifiers

Canonical SMILES:  NCCNCc1ccc2ccc3ccc(CNCCN)nc3c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H24N6.4C2HF3O2/c19-7-9-21-11-15-5-3-13-1-2-14-4-6-16(12-22-10-8-20)24-18(14)17(13)23-15;4*3-2(4,5)1(6)7/h1-6,21-22H,7-12,19-20H2;4*(H,6,7)

Standard InChI Key:  WVEUGQZJBSXKAQ-UHFFFAOYSA-N

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: 324.43

Molecular Weight (Monoisotopic): 324.2062

AlogP: 0.88

#Rotatable Bonds: 8

Polar Surface Area: 101.88

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: -0.03

CX LogD: -4.05

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.36

Np Likeness Score: -0.47

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