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

ID: ALA3884171

Chembl Id: CHEMBL3884171

PubChem CID: 134131543

Max Phase: Preclinical

Molecular Formula: C35H30Br2FN9O3

Molecular Weight: 803.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H30Br2FN9O3/c36-22-1-5-27(6-2-22)46-18-24(39-41-46)17-43-11-13-44(14-12-43)33-16-32-29(15-31(33)38)34(48)30(20-45(32)26-9-10-26)35(49)50-21-25-19-47(42-40-25)28-7-3-23(37)4-8-28/h1-8,15-16,18-20,26H,9-14,17,21H2

Standard InChI Key:  XLISVIZJOYDNIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3884171

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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: 803.49

Molecular Weight (Monoisotopic): 801.0822

AlogP: 5.84

#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: 4.55

CX LogP: 6.88

CX LogD: 6.87

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.30

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