7-(1-Acetylhexahydro-1H-pyrrolo[3,4-b]-pyridin-6(2H)-yl)-1-cyclopropyl-N-(2-deoxy-D-glucopyranose-2-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoliner3-carboxamide

ID: ALA4791119

Chembl Id: CHEMBL4791119

PubChem CID: 162670800

Max Phase: Preclinical

Molecular Formula: C29H37FN4O9

Molecular Weight: 604.63

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(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C29H37FN4O9/c1-13(36)33-7-3-4-14-9-32(11-19(14)33)23-18(30)8-16-22(27(23)42-2)34(15-5-6-15)10-17(24(16)37)28(40)31-21-26(39)25(38)20(12-35)43-29(21)41/h8,10,14-15,19-21,25-26,29,35,38-39,41H,3-7,9,11-12H2,1-2H3,(H,31,40)/t14-,19+,20+,21+,25+,26+,29?/m0/s1

Standard InChI Key:  XNWUGMOXSIGIBY-ZDYRMNSPSA-N

Alternative Forms

1. Parent:

   

   ALA4791119

   ---

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: 604.63

Molecular Weight (Monoisotopic): 604.2545

AlogP: -0.54

#Rotatable Bonds: 6

Polar Surface Area: 174.03

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa:

CX LogP: -1.42

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: 0.37

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