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

ID: ALA4539378

PubChem CID: 46184480

Max Phase: Preclinical

Molecular Formula: C25H25FN4O4

Molecular Weight: 464.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccccc1

Standard InChI:  InChI=1S/C25H25FN4O4/c26-20-12-18-21(30(17-6-7-17)14-19(24(18)32)25(33)34)13-22(20)29-10-8-28(9-11-29)15-23(31)27-16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H,27,31)(H,33,34)

Standard InChI Key:  BMXYSIVVZUXVOT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539378

   1-Cyclopropyl-6-fluoro-4-oxo-7-(4-(2-oxo-2-(phenylamino) ethyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylicacid

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: 464.50

Molecular Weight (Monoisotopic): 464.1860

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 94.88

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.66

CX Basic pKa: 4.82

CX LogP: 2.48

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.42

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