(+/-)-4-({3-[4-(3,7-Difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl}amino)-6-fluoro-2H-1,3-benzoxazin-2-one

ID: ALA4583368

Chembl Id: CHEMBL4583368

PubChem CID: 121415509

Max Phase: Preclinical

Molecular Formula: C24H22F3N5O3

Molecular Weight: 485.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1

Standard InChI:  InChI=1S/C24H22F3N5O3/c25-15-2-1-14-9-21(27)29-23(18(14)10-15)32-7-5-31(6-8-32)13-17(33)12-28-22-19-11-16(26)3-4-20(19)35-24(34)30-22/h1-4,9-11,17,33H,5-8,12-13H2,(H,28,30,34)

Standard InChI Key:  VVEJKTJFDNJXPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583368

   ---

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: 485.47

Molecular Weight (Monoisotopic): 485.1675

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 94.73

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: 7.30

CX LogP: 3.14

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.02

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