7-(4-Acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-N-(1,3,4,6-tetra-O-acetyl-2-deoxy-D-glucopyranose-2-yl)-1,4-dihydroquinoline-3-carboxamide

ID: ALA4776749

Chembl Id: CHEMBL4776749

PubChem CID: 162643371

Max Phase: Preclinical

Molecular Formula: C32H39FN4O12

Molecular Weight: 690.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)N[C@H]2C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21

Standard InChI:  InChI=1S/C32H39FN4O12/c1-7-35-14-22(28(43)21-12-23(33)25(13-24(21)35)37-10-8-36(9-11-37)16(2)38)31(44)34-27-30(47-19(5)41)29(46-18(4)40)26(15-45-17(3)39)49-32(27)48-20(6)42/h12-14,26-27,29-30,32H,7-11,15H2,1-6H3,(H,34,44)/t26-,27-,29-,30-,32?/m1/s1

Standard InChI Key:  QXMRELGIHAABHK-PSUKUKEZSA-N

Alternative Forms

1. Parent:

   

   ALA4776749

   ---

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: 690.68

Molecular Weight (Monoisotopic): 690.2549

AlogP: 0.64

#Rotatable Bonds: 9

Polar Surface Area: 189.08

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa: 0.51

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.29

Np Likeness Score: -0.13

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