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

ID: ALA3884983

Chembl Id: CHEMBL3884983

PubChem CID: 134129946

Max Phase: Preclinical

Molecular Formula: C37H36FN9O5

Molecular Weight: 705.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1cc(COC(=O)c2cn(C3CC3)c3cc(N4CCN(Cc5cn(-c6ccccc6OC)nn5)CC4)c(F)cc3c2=O)nn1

Standard InChI:  InChI=1S/C37H36FN9O5/c1-50-34-9-5-3-7-30(34)46-20-24(39-41-46)19-43-13-15-44(16-14-43)33-18-32-27(17-29(33)38)36(48)28(22-45(32)26-11-12-26)37(49)52-23-25-21-47(42-40-25)31-8-4-6-10-35(31)51-2/h3-10,17-18,20-22,26H,11-16,19,23H2,1-2H3

Standard InChI Key:  NOYBNSWGKKENQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884983

   ---

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: 705.75

Molecular Weight (Monoisotopic): 705.2823

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 134.66

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -1.14

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