ID: ALA4213218

Max Phase: Preclinical

Molecular Formula: C26H26FN5O5

Molecular Weight: 507.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccccc1O

Standard InChI:  InChI=1S/C26H26FN5O5/c27-20-11-18-21(32(17-5-6-17)14-19(25(18)35)26(36)37)12-22(20)31-9-7-30(8-10-31)15-24(34)29-28-13-16-3-1-2-4-23(16)33/h1-4,11-14,17,33H,5-10,15H2,(H,29,34)(H,36,37)/b28-13+

Standard InChI Key:  PFFDIMOTUFQFJY-XODNFHPESA-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: 507.52

Molecular Weight (Monoisotopic): 507.1918

AlogP: 2.15

#Rotatable Bonds: 7

Polar Surface Area: 127.47

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.61

CX Basic pKa: 4.48

CX LogP: 2.22

CX LogD: 0.59

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.37

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