ID: ALA5278469

Max Phase: Preclinical

Molecular Formula: C26H24FN7O3S

Molecular Weight: 533.59

Representations

Canonical SMILES:  O=c1c(-c2nnc3n2N=C(c2ccc(O)c(O)c2)CS3)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12

Standard InChI:  InChI=1S/C26H24FN7O3S/c27-18-10-16-20(11-21(18)32-7-5-28-6-8-32)33(15-2-3-15)12-17(24(16)37)25-29-30-26-34(25)31-19(13-38-26)14-1-4-22(35)23(36)9-14/h1,4,9-12,15,28,35-36H,2-3,5-8,13H2

Standard InChI Key:  ZGCWROQEJRYEOR-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: 533.59

Molecular Weight (Monoisotopic): 533.1645

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 120.80

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.72

CX Basic pKa: 8.72

CX LogP: 1.37

CX LogD: 1.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.89

References

1. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source

Source(1):

• Scientific Literature