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

ID: ALA5276633

Chembl Id: CHEMBL5276633

Max Phase: Preclinical

Molecular Formula: C28H30FN3O7S

Molecular Weight: 571.63

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCC[C@@H]3CN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)C[C@@H]32)cc1

Standard InChI:  InChI=1S/C28H30FN3O7S/c1-38-18-7-9-19(10-8-18)40(36,37)32-11-3-4-16-13-30(15-23(16)32)25-22(29)12-20-24(27(25)39-2)31(17-5-6-17)14-21(26(20)33)28(34)35/h7-10,12,14,16-17,23H,3-6,11,13,15H2,1-2H3,(H,34,35)/t16-,23+/m1/s1

Standard InChI Key:  WZXQTSUUQRPRAL-MWTRTKDXSA-N

Alternative Forms

1. Parent:

   

   ALA5276633

   ---

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: 571.63

Molecular Weight (Monoisotopic): 571.1788

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 118.38

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 3.03

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.46

Np Likeness Score: -0.69

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