N-(3-(4-(isoquinolin-1-yl)piperazin-1-yl)propyl)benzamide

ID: ALA4544573

Chembl Id: CHEMBL4544573

PubChem CID: 121417711

Max Phase: Preclinical

Molecular Formula: C23H26N4O

Molecular Weight: 374.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCN(c2nccc3ccccc23)CC1)c1ccccc1

Standard InChI:  InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)

Standard InChI Key:  FJTUELRAUXXLBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544573

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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: 374.49

Molecular Weight (Monoisotopic): 374.2107

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: 3.23

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.33

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