[1-(3,5-Dimethylphenyl)-1H-1,2,3-triazol-4-yl]methyl 1-cyclopropyl-7-(4-{[1-(3,5-dimethylphenyl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ID: ALA3884341

Chembl Id: CHEMBL3884341

PubChem CID: 134131559

Max Phase: Preclinical

Molecular Formula: C39H40FN9O3

Molecular Weight: 701.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-n2cc(COC(=O)c3cn(C4CC4)c4cc(N5CCN(Cc6cn(-c7cc(C)cc(C)c7)nn6)CC5)c(F)cc4c3=O)nn2)c1

Standard InChI:  InChI=1S/C39H40FN9O3/c1-24-11-25(2)14-31(13-24)48-20-28(41-43-48)19-45-7-9-46(10-8-45)37-18-36-33(17-35(37)40)38(50)34(22-47(36)30-5-6-30)39(51)52-23-29-21-49(44-42-29)32-15-26(3)12-27(4)16-32/h11-18,20-22,30H,5-10,19,23H2,1-4H3

Standard InChI Key:  SACWOZJNCQASFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884341

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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: 5.55

#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: 4.59

CX LogP: 7.39

CX LogD: 7.39

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -1.17

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