1-Cyclopropyl-6-fluoro-4-oxo-7-(4-(2-oxo-2-(4-methoxyphenyl)amino)ethyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4567618

PubChem CID: 134695258

Max Phase: Preclinical

Molecular Formula: C26H27FN4O5

Molecular Weight: 494.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C26H27FN4O5/c1-36-18-6-2-16(3-7-18)28-24(32)15-29-8-10-30(11-9-29)23-13-22-19(12-21(23)27)25(33)20(26(34)35)14-31(22)17-4-5-17/h2-3,6-7,12-14,17H,4-5,8-11,15H2,1H3,(H,28,32)(H,34,35)

Standard InChI Key:  TXGJHAFNVLRAAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567618

   ---

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: 494.52

Molecular Weight (Monoisotopic): 494.1965

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 104.11

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.65

CX Basic pKa: 4.77

CX LogP: 2.35

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.35

References

1. Mohammed HHH, Abd El-Hafeez AA, Abbas SH, Abdelhafez EMN, Abuo-Rahma GEA..  (2016)  New antiproliferative 7-(4-(N-substituted carbamoylmethyl)piperazin-1-yl) derivatives of ciprofloxacin induce cell cycle arrest at G2/M phase.,  24  (19): [PMID:27555286] [10.1016/j.bmc.2016.07.070]

Source

Source(1):

• Scientific Literature