1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-((4aR,7aR)-1-tosylhexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5289788

Chembl Id: CHEMBL5289788

Max Phase: Preclinical

Molecular Formula: C28H30FN3O6S

Molecular Weight: 555.63

Names and Identifiers

Canonical SMILES:  COc1c(N2C[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C28H30FN3O6S/c1-16-5-9-19(10-6-16)39(36,37)32-11-3-4-17-13-30(15-23(17)32)25-22(29)12-20-24(27(25)38-2)31(18-7-8-18)14-21(26(20)33)28(34)35/h5-6,9-10,12,14,17-18,23H,3-4,7-8,11,13,15H2,1-2H3,(H,34,35)/t17-,23+/m1/s1

Standard InChI Key:  AMHXUINXLKEHNZ-HXOBKFHXSA-N

Alternative Forms

1. Parent:

   

   ALA5289788

   ---

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: 555.63

Molecular Weight (Monoisotopic): 555.1839

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 109.15

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 3.70

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.49

Np Likeness Score: -0.76

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