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

ID: ALA4515389

PubChem CID: 155539722

Max Phase: Preclinical

Molecular Formula: C25H22F2N8O4

Molecular Weight: 536.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22F2N8O4/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:  ACKWWRFQHXDEMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
   27.2067  -17.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2067  -18.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9120  -18.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9120  -17.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6172  -17.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6156  -18.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3199  -18.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0262  -18.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0238  -17.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3190  -17.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302  -17.1477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9120  -16.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4978  -17.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4954  -16.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7913  -17.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9175  -19.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5099  -20.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3271  -20.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7311  -18.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7299  -19.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4340  -20.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1437  -19.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1448  -18.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4363  -18.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8503  -20.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5591  -19.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2657  -20.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5614  -18.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3491  -20.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1479  -21.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5585  -20.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0133  -19.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7440  -21.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9669  -21.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3585  -21.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5262  -22.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3075  -22.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9126  -22.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9182  -23.0086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  4 12  2  0
  1 13  1  0
 13 14  2  0
 13 15  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  3 16  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 29 33  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515389

   ---

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: 536.50

Molecular Weight (Monoisotopic): 536.1732

AlogP: 1.69

#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: 2.50

CX LogD: 0.62

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.60

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