1-Cyclopropyl-6-fluoro-7-(4-(3-(3-(methoxyimino)-5-methyl-2-oxoindolin-1-yl)propyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4286285

Chembl Id: CHEMBL4286285

PubChem CID: 145990015

Max Phase: Preclinical

Molecular Formula: C30H32FN5O5

Molecular Weight: 561.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1\C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccc(C)cc21

Standard InChI:  InChI=1S/C30H32FN5O5/c1-18-4-7-24-20(14-18)27(32-41-2)29(38)35(24)9-3-8-33-10-12-34(13-11-33)26-16-25-21(15-23(26)31)28(37)22(30(39)40)17-36(25)19-5-6-19/h4,7,14-17,19H,3,5-6,8-13H2,1-2H3,(H,39,40)/b32-27-

Standard InChI Key:  WYOAGJLOFXFMEI-MXNGAVTRSA-N

Alternative Forms

1. Parent:

   

   ALA4286285

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 561.61

Molecular Weight (Monoisotopic): 561.2387

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 107.68

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.50

CX Basic pKa: 6.48

CX LogP: 2.42

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -1.07

References

1. Wang R, Yin X, Zhang Y, Yan W..  (2018)  Design, synthesis and antimicrobial evaluation of propylene-tethered ciprofloxacin-isatin hybrids.,  156  [PMID:30025351] [10.1016/j.ejmech.2018.07.025]

Source

Source(1):

• Scientific Literature