7-(4-((4-benzyl-5-oxo-3-((4-phenylpiperazin-1-yl)methyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5290948

Chembl Id: CHEMBL5290948

Max Phase: Preclinical

Molecular Formula: C38H41FN8O4

Molecular Weight: 692.80

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(Cc5ccccc5)c4=O)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C38H41FN8O4/c39-32-21-30-33(45(29-11-12-29)24-31(36(30)48)37(49)50)22-34(32)44-19-15-42(16-20-44)26-47-38(51)46(23-27-7-3-1-4-8-27)35(40-47)25-41-13-17-43(18-14-41)28-9-5-2-6-10-28/h1-10,21-22,24,29H,11-20,23,25-26H2,(H,49,50)

Standard InChI Key:  UOFAYEAZDTZGPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290948

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 692.80

Molecular Weight (Monoisotopic): 692.3235

AlogP: 3.68

#Rotatable Bonds: 10

Polar Surface Area: 112.08

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.38

CX Basic pKa: 6.16

CX LogP: 4.15

CX LogD: 3.18

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.23

Np Likeness Score: -1.24

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature