4-({3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propyl}-amino)-2,6,6-trioxo-5,6,7,8-tetrahydro-2H-6lambda6-thiopyrano-[4,3-b]pyran

ID: ALA4476525

Chembl Id: CHEMBL4476525

PubChem CID: 155538148

Max Phase: Preclinical

Molecular Formula: C24H27FN4O4S

Molecular Weight: 486.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2

Standard InChI:  InChI=1S/C24H27FN4O4S/c25-18-3-2-17-4-7-27-24(19(17)14-18)29-11-9-28(10-12-29)8-1-6-26-21-15-23(30)33-22-5-13-34(31,32)16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2

Standard InChI Key:  RLIMKAAJGCMTSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476525

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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: 486.57

Molecular Weight (Monoisotopic): 486.1737

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 95.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.58

CX LogP: 0.69

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.39

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