7-Fluoro-8-[4-(4-fluoro-benzyl)-piperazin-1-yl]-1-methyl-4-oxo-1,4-dihydro-benzo[b][1,8]naphthyridine-3-carboxylic acid

ID: ALA172791

PubChem CID: 484066

Max Phase: Preclinical

Molecular Formula: C25H22F2N4O3

Molecular Weight: 464.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCN(Cc5ccc(F)cc5)CC4)cc3nc21

Standard InChI:  InChI=1S/C25H22F2N4O3/c1-29-14-19(25(33)34)23(32)18-10-16-11-20(27)22(12-21(16)28-24(18)29)31-8-6-30(7-9-31)13-15-2-4-17(26)5-3-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,33,34)

Standard InChI Key:  NYFYHXIUSGTTHI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA172791

   7-Fluoro-8-[4-(4-fluorobenzyl)piperazin-1-yl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid

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: 464.47

Molecular Weight (Monoisotopic): 464.1660

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 78.67

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.40

CX Basic pKa: 6.73

CX LogP: 2.60

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.24

References

1. Tabart M, Picaut G, Desconclois JF, Dutka-Malen S, Huet Y, Berthaud N..  (2001)  Synthesis and biological evaluation of benzo[b]naphthyridones, a series of new topical antibacterial agents.,  11  (7): [PMID:11294391] [10.1016/s0960-894x(01)00091-9]

Source

Source(1):

• Scientific Literature