4-({3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propyl}-amino)-5,6,7,8-tetrahydro-2H-pyrano[3,2-c]pyridin-2-one

ID: ALA4557243

Chembl Id: CHEMBL4557243

PubChem CID: 121417653

Max Phase: Preclinical

Molecular Formula: C24H28FN5O2

Molecular Weight: 437.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2

Standard InChI:  InChI=1S/C24H28FN5O2/c25-18-3-2-17-4-8-28-24(19(17)14-18)30-12-10-29(11-13-30)9-1-6-27-21-15-23(31)32-22-5-7-26-16-20(21)22/h2-4,8,14-15,26-27H,1,5-7,9-13,16H2

Standard InChI Key:  VDONAVXHUBXBTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4557243

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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: 437.52

Molecular Weight (Monoisotopic): 437.2227

AlogP: 2.60

#Rotatable Bonds: 6

Polar Surface Area: 73.64

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.79

CX LogP: 1.49

CX LogD: -0.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.10

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