ID: ALA5265773

Max Phase: Preclinical

Molecular Formula: C29H33FN8O3S

Molecular Weight: 592.70

Representations

Canonical SMILES:  CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CN(C)C)c(=S)n4/N=C/c4ccccc4O)cn1c23

Standard InChI:  InChI=1S/C29H33FN8O3S/c1-18-16-41-27-24-20(13-22(30)25(27)35-11-9-34(4)10-12-35)26(40)21(15-36(18)24)28-32-37(17-33(2)3)29(42)38(28)31-14-19-7-5-6-8-23(19)39/h5-8,13-15,18,39H,9-12,16-17H2,1-4H3/b31-14+

Standard InChI Key:  HEQNHOKYELROML-XAZZYMPDSA-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: 592.70

Molecular Weight (Monoisotopic): 592.2380

AlogP: 3.35

#Rotatable Bonds: 6

Polar Surface Area: 96.29

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.75

CX Basic pKa: 6.11

CX LogP: 4.30

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.79

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