ID: ALA4217627

Max Phase: Preclinical

Molecular Formula: C26H26FN5O6

Molecular Weight: 523.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccc(O)cc1O

Standard InChI:  InChI=1S/C26H26FN5O6/c27-20-10-18-21(32(16-2-3-16)13-19(25(18)36)26(37)38)11-22(20)31-7-5-30(6-8-31)14-24(35)29-28-12-15-1-4-17(33)9-23(15)34/h1,4,9-13,16,33-34H,2-3,5-8,14H2,(H,29,35)(H,37,38)/b28-12+

Standard InChI Key:  FPPVRNYXOSVHKX-KVSWJAHQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 523.52

Molecular Weight (Monoisotopic): 523.1867

AlogP: 1.86

#Rotatable Bonds: 7

Polar Surface Area: 147.70

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.87

CX Basic pKa: 4.51

CX LogP: 1.91

CX LogD: 0.28

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.14

References

1. Kassab AE, Gedawy EM..  (2018)  Novel ciprofloxacin hybrids using biology oriented drug synthesis (BIODS) approach: Anticancer activity, effects on cell cycle profile, caspase-3 mediated apoptosis, topoisomerase II inhibition, and antibacterial activity.,  150  [PMID:29547830] [10.1016/j.ejmech.2018.03.026]

Source

Source(1):

• Scientific Literature