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

ID: ALA3885056

Chembl Id: CHEMBL3885056

PubChem CID: 134130504

Max Phase: Preclinical

Molecular Formula: C45H52FN9O3

Molecular Weight: 785.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(-n2cc(COC(=O)c3cn(C4CC4)c4cc(N5CCN(Cc6cn(-c7ccc(CCCCC)cc7)nn6)CC5)c(F)cc4c3=O)nn2)cc1

Standard InChI:  InChI=1S/C45H52FN9O3/c1-3-5-7-9-32-11-15-37(16-12-32)54-28-34(47-49-54)27-51-21-23-52(24-22-51)43-26-42-39(25-41(43)46)44(56)40(30-53(42)36-19-20-36)45(57)58-31-35-29-55(50-48-35)38-17-13-33(14-18-38)10-8-6-4-2/h11-18,25-26,28-30,36H,3-10,19-24,27,31H2,1-2H3

Standard InChI Key:  WDCOBNVVQSDENT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3885056

   ---

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: 785.97

Molecular Weight (Monoisotopic): 785.4177

AlogP: 7.78

#Rotatable Bonds: 17

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: 4.57

CX LogP: 9.92

CX LogD: 9.92

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: -1.01

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