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

ID: ALA3884961

Chembl Id: CHEMBL3884961

PubChem CID: 134131377

Max Phase: Preclinical

Molecular Formula: C35H30FN11O7

Molecular Weight: 735.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H30FN11O7/c36-31-15-29-32(16-33(31)42-13-11-41(12-14-42)17-22-18-44(39-37-22)25-3-7-27(8-4-25)46(50)51)43(24-1-2-24)20-30(34(29)48)35(49)54-21-23-19-45(40-38-23)26-5-9-28(10-6-26)47(52)53/h3-10,15-16,18-20,24H,1-2,11-14,17,21H2

Standard InChI Key:  XITKHAKAUCQGTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884961

   ---

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: 735.69

Molecular Weight (Monoisotopic): 735.2314

AlogP: 4.13

#Rotatable Bonds: 11

Polar Surface Area: 202.48

Molecular Species: NEUTRAL

HBA: 16

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.50

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -1.34

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