(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl 1-cyclopropyl-6-fluoro-4-oxo-7-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylate

ID: ALA3885304

Chembl Id: CHEMBL3885304

PubChem CID: 134131021

Max Phase: Preclinical

Molecular Formula: C35H32FN9O3

Molecular Weight: 645.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1cn(-c2ccccc2)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccccc5)nn4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C35H32FN9O3/c36-31-17-29-32(18-33(31)42-15-13-41(14-16-42)19-24-20-44(39-37-24)27-7-3-1-4-8-27)43(26-11-12-26)22-30(34(29)46)35(47)48-23-25-21-45(40-38-25)28-9-5-2-6-10-28/h1-10,17-18,20-22,26H,11-16,19,23H2

Standard InChI Key:  FTGZGIVGTSWOHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3885304

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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

Calculated Properties

Molecular Weight: 645.70

Molecular Weight (Monoisotopic): 645.2612

AlogP: 4.32

#Rotatable Bonds: 9

Polar Surface Area: 116.20

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.56

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.21

Np Likeness Score: -1.31

References

1. Kant R, Singh V, Nath G, Awasthi SK, Agarwal A..  (2016)  Design, synthesis and biological evaluation of ciprofloxacin tethered bis-1,2,3-triazole conjugates as potent antibacterial agents.,  124  [PMID:27592391] [10.1016/j.ejmech.2016.08.031]

Source

Source(1):

• Scientific Literature