7-(4-(2-(1-(4-bromophenyl)-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: ALA4470344

PubChem CID: 155534414

Max Phase: Preclinical

Molecular Formula: C25H22BrFN8O4

Molecular Weight: 597.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22BrFN8O4/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:  IKQKIFJVPCEKSX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7298  -25.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298  -26.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351  -27.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351  -25.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404  -25.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388  -26.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430  -27.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493  -26.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469  -25.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421  -25.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533  -25.4104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351  -24.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209  -25.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185  -24.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144  -25.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406  -27.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330  -28.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502  -28.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542  -27.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530  -27.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571  -28.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668  -27.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679  -27.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594  -26.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734  -28.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822  -27.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7888  -28.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845  -27.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8722  -29.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711  -29.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816  -28.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364  -27.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672  -29.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900  -29.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816  -29.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493  -30.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307  -30.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357  -30.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413  -31.2713    0.0000 Br  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:

   

   ALA4470344

   ---

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: 597.41

Molecular Weight (Monoisotopic): 596.0931

AlogP: 2.31

#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: 3.13

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.57

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