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

ID: ALA3884758

Chembl Id: CHEMBL3884758

PubChem CID: 134129904

Max Phase: Preclinical

Molecular Formula: C39H36FN9O5

Molecular Weight: 729.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(-n2cc(COC(=O)c3cn(C4CC4)c4cc(N5CCN(Cc6cn(-c7ccc(C(C)=O)cc7)nn6)CC5)c(F)cc4c3=O)nn2)cc1

Standard InChI:  InChI=1S/C39H36FN9O5/c1-24(50)26-3-7-31(8-4-26)48-20-28(41-43-48)19-45-13-15-46(16-14-45)37-18-36-33(17-35(37)40)38(52)34(22-47(36)30-11-12-30)39(53)54-23-29-21-49(44-42-29)32-9-5-27(6-10-32)25(2)51/h3-10,17-18,20-22,30H,11-16,19,23H2,1-2H3

Standard InChI Key:  GBZUGSRTUOAFLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884758

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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: 729.77

Molecular Weight (Monoisotopic): 729.2823

AlogP: 4.72

#Rotatable Bonds: 11

Polar Surface Area: 150.34

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -1.18

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