ID: ALA5271585

Max Phase: Preclinical

Molecular Formula: C26H26FN7O3S

Molecular Weight: 535.61

Representations

Canonical SMILES:  CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4n[nH]c(=S)n4/N=C/c4ccccc4O)cn1c23

Standard InChI:  InChI=1S/C26H26FN7O3S/c1-15-14-37-24-21-17(11-19(27)22(24)32-9-7-31(2)8-10-32)23(36)18(13-33(15)21)25-29-30-26(38)34(25)28-12-16-5-3-4-6-20(16)35/h3-6,11-13,15,35H,7-10,14H2,1-2H3,(H,30,38)/b28-12+

Standard InChI Key:  CYDGQCMFZVCIBE-KVSWJAHQSA-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: 535.61

Molecular Weight (Monoisotopic): 535.1802

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 103.91

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.29

CX Basic pKa: 6.05

CX LogP: 3.73

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.86

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