[1-(2-Chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl]methyl7-(4-{[1-(2-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ID: ALA3883618

Chembl Id: CHEMBL3883618

PubChem CID: 134131293

Max Phase: Preclinical

Molecular Formula: C37H34Cl2FN9O3

Molecular Weight: 742.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(COC(=O)c3cn(C4CC4)c4cc(N5CCN(Cc6cn(-c7ccc(C)cc7Cl)nn6)CC5)c(F)cc4c3=O)nn2)c(Cl)c1

Standard InChI:  InChI=1S/C37H34Cl2FN9O3/c1-22-3-7-32(29(38)13-22)48-18-24(41-43-48)17-45-9-11-46(12-10-45)35-16-34-27(15-31(35)40)36(50)28(20-47(34)26-5-6-26)37(51)52-21-25-19-49(44-42-25)33-8-4-23(2)14-30(33)39/h3-4,7-8,13-16,18-20,26H,5-6,9-12,17,21H2,1-2H3

Standard InChI Key:  UNVKLNXRNDKZSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3883618

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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: 742.64

Molecular Weight (Monoisotopic): 741.2146

AlogP: 6.24

#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: 4.52

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.16

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