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

ID: ALA3885489

Chembl Id: CHEMBL3885489

PubChem CID: 134131415

Max Phase: Preclinical

Molecular Formula: C35H28Cl2F3N9O3

Molecular Weight: 750.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1cn(-c2ccc(F)cc2Cl)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccc(F)cc5Cl)nn4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C35H28Cl2F3N9O3/c36-27-11-20(38)1-5-30(27)48-16-22(41-43-48)15-45-7-9-46(10-8-45)33-14-32-25(13-29(33)40)34(50)26(18-47(32)24-3-4-24)35(51)52-19-23-17-49(44-42-23)31-6-2-21(39)12-28(31)37/h1-2,5-6,11-14,16-18,24H,3-4,7-10,15,19H2

Standard InChI Key:  RLQBBULZNKDMJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3885489

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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: 750.57

Molecular Weight (Monoisotopic): 749.1644

AlogP: 5.90

#Rotatable Bonds: 9

Polar Surface Area: 116.20

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.49

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: -1.34

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