ID: ALA5200583

Chembl Id: CHEMBL5200583

PubChem CID: 168292286

Max Phase: Preclinical

Molecular Formula: C34H34F6N6O8

Molecular Weight: 540.62

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)C)c(=O)c4c5[nH]c6ccccc6[nH]c5c(c1=O)c2c34.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C30H32N6O4.2C2HF3O2/c1-33(2)13-7-15-35-27(37)17-11-12-18-22-21(17)23(29(35)39)25-26(32-20-10-6-5-9-19(20)31-25)24(22)30(40)36(28(18)38)16-8-14-34(3)4;2*3-2(4,5)1(6)7/h5-6,9-12,31-32H,7-8,13-16H2,1-4H3;2*(H,6,7)

Standard InChI Key:  HHTRNPJQROWTKB-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: 540.62

Molecular Weight (Monoisotopic): 540.2485

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 116.20

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 4.51

CX LogD: 0.73

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.41

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