(1S,2R,3R,4S,5S,6R)-3-(1-cyclopropyl-6-fluoro-8-methoxy-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamido)-6-(methoxymethyl)cyclohexane-1,2,4,5-tetrayl tetraacetate

ID: ALA4639964

Chembl Id: CHEMBL4639964

PubChem CID: 156015068

Max Phase: Preclinical

Molecular Formula: C35H45FN4O12

Molecular Weight: 732.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](NC(=O)c2cn(C3CC3)c3c(OC)c(N4CCN(C)CC4)c(F)cc3c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C35H45FN4O12/c1-17(41)49-30-24(16-47-6)31(50-18(2)42)33(52-20(4)44)26(32(30)51-19(3)43)37-35(46)23-15-40(21-8-9-21)27-22(29(23)45)14-25(36)28(34(27)48-7)39-12-10-38(5)11-13-39/h14-15,21,24,26,30-33H,8-13,16H2,1-7H3,(H,37,46)/t24-,26-,30-,31-,32-,33+/m0/s1

Standard InChI Key:  MXOXOAGVKOHKBJ-WIWAWKAYSA-N

Alternative Forms

1. Parent:

   

   ALA4639964

   ---

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: 732.76

Molecular Weight (Monoisotopic): 732.3018

AlogP: 1.34

#Rotatable Bonds: 11

Polar Surface Area: 181.24

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.34

CX Basic pKa: 6.06

CX LogP: 0.33

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.26

Np Likeness Score: -0.10

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