ID: ALA4635220

Max Phase: Preclinical

Molecular Formula: C35H35F2N11OS

Molecular Weight: 695.80

Molecule Type: Unknown

Representations

Canonical SMILES:  N=c1c(-c2nn3c(-c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)nnc3s2)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12

Standard InChI:  InChI=1S/C35H35F2N11OS/c36-25-13-21-27(15-29(25)44-9-5-39-6-10-44)46(19-1-2-19)17-23(31(21)38)34-43-48-33(41-42-35(48)50-34)24-18-47(20-3-4-20)28-16-30(45-11-7-40-8-12-45)26(37)14-22(28)32(24)49/h13-20,38-40H,1-12H2

Standard InChI Key:  NLVABJKOXDTQTO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 695.80

Molecular Weight (Monoisotopic): 695.2715

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 124.40

Molecular Species: BASE

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 3.91

CX LogD: 1.19

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.24

Np Likeness Score: -0.97

References

1. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

Source

Source(1):

• Scientific Literature