ID: ALA5193279

Max Phase: Preclinical

Molecular Formula: C31H37F6N5O8

Molecular Weight: 493.61

Representations

Canonical SMILES:  CCCNc1cc2c3c(ccc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H35N5O4.2C2HF3O2/c1-6-11-28-20-16-19-21-17(24(33)31(26(19)35)14-7-12-29(2)3)9-10-18-22(21)23(20)27(36)32(25(18)34)15-8-13-30(4)5;2*3-2(4,5)1(6)7/h9-10,16,28H,6-8,11-15H2,1-5H3;2*(H,6,7)

Standard InChI Key:  JWANUQAFFFODBU-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

Properties

Molecular Weight: 493.61

Molecular Weight (Monoisotopic): 493.2689

AlogP: 2.76

#Rotatable Bonds: 11

Polar Surface Area: 93.27

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 2.01

CX LogD: -1.77

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -0.61

References

1. Cebrián R, Belmonte-Reche E, Pirota V, de Jong A, Morales JC, Freccero M, Doria F, Kuipers OP..  (2022)  G-Quadruplex DNA as a Target in Pathogenic Bacteria: Efficacy of an Extended Naphthalene Diimide Ligand and Its Mode of Action.,  65  (6.0): [PMID:34928608] [10.1021/acs.jmedchem.1c01905]

Source

Source(1):

• Scientific Literature