7-(1-Acetylhexahydro-1H-pyrrolo[3,4b]-pyridin-6(2H)-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-N-(1,3,4,6-tetra-O-acetyl-2-deoxy-O-glucopyranose-2-yl)1,4-dihydroquinoline-3-carboxamide

ID: ALA4777869

Chembl Id: CHEMBL4777869

PubChem CID: 162644161

Max Phase: Preclinical

Molecular Formula: C37H45FN4O13

Molecular Weight: 772.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(N2C[C@@H]3CCCN(C(C)=O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)N[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C37H45FN4O13/c1-17(43)41-11-7-8-22-13-40(15-27(22)41)31-26(38)12-24-30(35(31)50-6)42(23-9-10-23)14-25(32(24)48)36(49)39-29-34(53-20(4)46)33(52-19(3)45)28(16-51-18(2)44)55-37(29)54-21(5)47/h12,14,22-23,27-29,33-34,37H,7-11,13,15-16H2,1-6H3,(H,39,49)/t22-,27+,28+,29+,33+,34+,37?/m0/s1

Standard InChI Key:  AJRKHMUYHVOUFJ-BKOXDYHNSA-N

Alternative Forms

1. Parent:

   

   ALA4777869

   ---

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: 772.78

Molecular Weight (Monoisotopic): 772.2967

AlogP: 1.74

#Rotatable Bonds: 10

Polar Surface Area: 198.31

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: 0.34

CX LogD: 0.34

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.27

Np Likeness Score: 0.33

References

1. Mohammed AAM,Suaifan GARY,Shehadeh MB,Okechukwu PN.  (2020)  Design, synthesis and antimicrobial evaluation of novel glycosylated-fluoroquinolones derivatives.,  202  [PMID:32623216] [10.1016/j.ejmech.2020.112513]

Source

Source(1):

• Scientific Literature