(+/-)-6-Fluoro-4-({3-[4-(3-fluoro-7-methoxyisoquinolin-1-yl)-piperazin-1-yl]-2-hydroxypropyl}amino)-2H-1-benzopyran-2-one

ID: ALA4574863

Chembl Id: CHEMBL4574863

PubChem CID: 121415540

Max Phase: Preclinical

Molecular Formula: C26H26F2N4O4

Molecular Weight: 496.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(F)nc(N3CCN(CC(O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1

Standard InChI:  InChI=1S/C26H26F2N4O4/c1-35-19-4-2-16-10-24(28)30-26(20(16)12-19)32-8-6-31(7-9-32)15-18(33)14-29-22-13-25(34)36-23-5-3-17(27)11-21(22)23/h2-5,10-13,18,29,33H,6-9,14-15H2,1H3

Standard InChI Key:  YRWGIADUYLSRMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574863

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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: 496.51

Molecular Weight (Monoisotopic): 496.1922

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 91.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 2.84

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.94

References

1. Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R..  (2019)  Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens.,  62  (16): [PMID:31276392] [10.1021/acs.jmedchem.9b00394]

Source

Source(1):

• Scientific Literature