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

ID: ALA4467396

PubChem CID: 155532709

Max Phase: Preclinical

Molecular Formula: C25H23FN8O4

Molecular Weight: 518.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccccc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C25H23FN8O4/c26-19-12-17-21(36)18(25(37)38)13-33(15-6-7-15)22(17)27-23(19)32-10-8-31(9-11-32)14-20(35)24-28-29-30-34(24)16-4-2-1-3-5-16/h1-5,12-13,15H,6-11,14H2,(H,37,38)

Standard InChI Key:  FDUQPHNGELPYKI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467396

   ---

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: 518.51

Molecular Weight (Monoisotopic): 518.1826

AlogP: 1.55

#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: 2.36

CX LogD: 0.48

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.54

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