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

ID: ALA4570776

PubChem CID: 155561526

Max Phase: Preclinical

Molecular Formula: C26H25FN8O4

Molecular Weight: 532.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nnnc2C(=O)CN2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C26H25FN8O4/c1-15-2-4-17(5-3-15)35-25(29-30-31-35)21(36)14-32-8-10-33(11-9-32)24-20(27)12-18-22(37)19(26(38)39)13-34(16-6-7-16)23(18)28-24/h2-5,12-13,16H,6-11,14H2,1H3,(H,38,39)

Standard InChI Key:  FQXVRNPIQAIYFB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570776

   ---

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: 532.54

Molecular Weight (Monoisotopic): 532.1983

AlogP: 1.86

#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: 2.87

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.56

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