1-cyclopropyl-6-fluoro-8-methoxy-7-(4-methylpiperazin-1-yl)-4-oxo-N-((1R,2R,3S,4R,5S,6S)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl)-1,4-dihydroquinoline-3-carboxamide

ID: ALA4638270

Chembl Id: CHEMBL4638270

PubChem CID: 156011810

Max Phase: Preclinical

Molecular Formula: C26H35FN4O8

Molecular Weight: 550.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)N[C@H]3[C@H](O)[C@@H](O)[C@H](CO)[C@H](O)[C@@H]3O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C26H35FN4O8/c1-29-5-7-30(8-6-29)19-16(27)9-13-18(25(19)39-2)31(12-3-4-12)10-14(20(13)33)26(38)28-17-23(36)21(34)15(11-32)22(35)24(17)37/h9-10,12,15,17,21-24,32,34-37H,3-8,11H2,1-2H3,(H,28,38)/t15-,17-,21-,22-,23-,24+/m0/s1

Standard InChI Key:  JQDJCKJEIIRCGA-NKTPNDDDSA-N

Alternative Forms

1. Parent:

   

   ALA4638270

   ---

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: 550.58

Molecular Weight (Monoisotopic): 550.2439

AlogP: -1.60

#Rotatable Bonds: 6

Polar Surface Area: 167.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.24

CX Basic pKa: 6.06

CX LogP: -2.07

CX LogD: -2.09

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.09

References

1. Suaifan GARY, Mohammed AAM..  (2019)  Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?,  27  (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038]

Source

Source(1):

• Scientific Literature