7-(4-((3-(4-bromophenyl)-4-oxo-2-phenyl-3,4-dihydroquinazolin-1(2H)-yl)methyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5288793

Chembl Id: CHEMBL5288793

Max Phase: Preclinical

Molecular Formula: C38H33BrFN5O4

Molecular Weight: 722.62

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4c5ccccc5C(=O)N(c5ccc(Br)cc5)C4c4ccccc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C38H33BrFN5O4/c39-25-10-12-27(13-11-25)45-36(24-6-2-1-3-7-24)44(32-9-5-4-8-28(32)37(45)47)23-41-16-18-42(19-17-41)34-21-33-29(20-31(34)40)35(46)30(38(48)49)22-43(33)26-14-15-26/h1-13,20-22,26,36H,14-19,23H2,(H,48,49)

Standard InChI Key:  MXYAXUHNENELGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288793

   ---

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: 722.62

Molecular Weight (Monoisotopic): 721.1700

AlogP: 6.88

#Rotatable Bonds: 7

Polar Surface Area: 89.33

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.59

CX Basic pKa: 4.30

CX LogP: 7.37

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.20

Np Likeness Score: -0.87

References

1. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature