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

ID: ALA3883971

Chembl Id: CHEMBL3883971

PubChem CID: 134130335

Max Phase: Preclinical

Molecular Formula: C37H30F7N9O5

Molecular Weight: 813.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1cn(-c2ccc(OC(F)(F)F)cc2)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C37H30F7N9O5/c38-31-15-29-32(16-33(31)50-13-11-49(12-14-50)17-22-18-52(47-45-22)25-3-7-27(8-4-25)57-36(39,40)41)51(24-1-2-24)20-30(34(29)54)35(55)56-21-23-19-53(48-46-23)26-5-9-28(10-6-26)58-37(42,43)44/h3-10,15-16,18-20,24H,1-2,11-14,17,21H2

Standard InChI Key:  ZOGKBZSZUJJCEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3883971

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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: 813.69

Molecular Weight (Monoisotopic): 813.2258

AlogP: 6.11

#Rotatable Bonds: 11

Polar Surface Area: 134.66

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 8.20

CX LogD: 8.20

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: -1.19

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