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

ID: ALA4463526

PubChem CID: 155530235

Max Phase: Preclinical

Molecular Formula: C25H22FN9O6

Molecular Weight: 563.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22FN9O6/c26-19-11-17-21(37)18(25(38)39)12-33(14-1-2-14)22(17)27-23(19)32-9-7-31(8-10-32)13-20(36)24-28-29-30-34(24)15-3-5-16(6-4-15)35(40)41/h3-6,11-12,14H,1-2,7-10,13H2,(H,38,39)

Standard InChI Key:  BEBPDLCSULNIRD-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4463526

   ---

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: 563.51

Molecular Weight (Monoisotopic): 563.1677

AlogP: 1.46

#Rotatable Bonds: 8

Polar Surface Area: 182.48

Molecular Species: ACID

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.59

CX Basic pKa: 5.32

CX LogP: 2.30

CX LogD: 0.42

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -1.67

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