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

ID: ALA3884028

Chembl Id: CHEMBL3884028

PubChem CID: 134131105

Max Phase: Preclinical

Molecular Formula: C39H40FN9O3

Molecular Weight: 701.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(-n2cc(COC(=O)c3cn(C4CC4)c4cc(N5CCN(Cc6cn(-c7ccc(CC)cc7)nn6)CC5)c(F)cc4c3=O)nn2)cc1

Standard InChI:  InChI=1S/C39H40FN9O3/c1-3-26-5-9-31(10-6-26)48-22-28(41-43-48)21-45-15-17-46(18-16-45)37-20-36-33(19-35(37)40)38(50)34(24-47(36)30-13-14-30)39(51)52-25-29-23-49(44-42-29)32-11-7-27(4-2)8-12-32/h5-12,19-20,22-24,30H,3-4,13-18,21,25H2,1-2H3

Standard InChI Key:  DQQQIUGQDCCCOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884028

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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: 701.81

Molecular Weight (Monoisotopic): 701.3238

AlogP: 5.44

#Rotatable Bonds: 11

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: 4.57

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.16

Np Likeness Score: -1.26

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