7-(4-(2-(1-(4-chlorophenyl)-1H-tetrazol-5-yl)-2-oxoethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

ID: ALA4592353

PubChem CID: 155569260

Max Phase: Preclinical

Molecular Formula: C25H22ClFN8O4

Molecular Weight: 552.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccc(Cl)cc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C25H22ClFN8O4/c26-14-1-3-16(4-2-14)35-24(29-30-31-35)20(36)13-32-7-9-33(10-8-32)23-19(27)11-17-21(37)18(25(38)39)12-34(15-5-6-15)22(17)28-23/h1-4,11-12,15H,5-10,13H2,(H,38,39)

Standard InChI Key:  JBEQPWJBRMAJAZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   44.6719  -19.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4596  -21.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   46.1238  -20.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8545  -21.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0774  -21.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4690  -22.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.0287  -23.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
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 37 38  2  0
 38 33  1  0
 29 33  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4592353

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.95

Molecular Weight (Monoisotopic): 552.1437

AlogP: 2.20

#Rotatable Bonds: 7

Polar Surface Area: 139.34

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.58

CX Basic pKa: 5.33

CX LogP: 2.96

CX LogD: 1.08

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.64

References

1. Wang SQ, Wang YF, Xu Z..  (2019)  Tetrazole hybrids and their antifungal activities.,  170  [PMID:30904780] [10.1016/j.ejmech.2019.03.023]

Source

Source(1):

• Scientific Literature