N2,N9-bis(2-aminoethyl)-1,10-phenanthroline-2,9-dicarboxamide 2,2,2-trifluoroacetic acid

ID: ALA5220989

Chembl Id: CHEMBL5220989

PubChem CID: 168299894

Max Phase: Preclinical

Molecular Formula: C26H24F12N6O10

Molecular Weight: 352.40

Names and Identifiers

Canonical SMILES:  NCCNC(=O)c1ccc2ccc3ccc(C(=O)NCCN)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/C18H20N6O2.4C2HF3O2/c19-7-9-21-17(25)13-5-3-11-1-2-12-4-6-14(18(26)22-10-8-20)24-16(12)15(11)23-13;4*3-2(4,5)1(6)7/h1-6H,7-10,19-20H2,(H,21,25)(H,22,26);4*(H,6,7)

Standard InChI Key:  FTDMODPIURJNNL-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: 352.40

Molecular Weight (Monoisotopic): 352.1648

AlogP: 0.16

#Rotatable Bonds: 6

Polar Surface Area: 136.02

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: -0.39

CX LogD: -3.88

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

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