ID: ALA5285843

Max Phase: Preclinical

Molecular Formula: C30H32F6N8O

Molecular Weight: 634.63

Representations

Canonical SMILES:  Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(NCCCCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C30H32F6N8O/c1-17-11-24(37)23-16-21(7-8-25(23)40-17)42-26-12-18(2)41-27(44-26)38-9-5-3-4-6-10-39-28(45)43-22-14-19(29(31,32)33)13-20(15-22)30(34,35)36/h7-8,11-16H,3-6,9-10H2,1-2H3,(H2,37,40)(H2,39,43,45)(H2,38,41,42,44)

Standard InChI Key:  GBJRGTUYXWURQS-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: 634.63

Molecular Weight (Monoisotopic): 634.2603

AlogP: 7.80

#Rotatable Bonds: 11

Polar Surface Area: 129.88

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.08

CX Basic pKa: 13.08

CX LogP: 5.98

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -1.37

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature