3-(3-(4-(4-Nitrobenzyl)piperazin-1-yl)propyl)isobenzofuran-1(3H)-one

ID: ALA5177193

Chembl Id: CHEMBL5177193

PubChem CID: 141736885

Max Phase: Preclinical

Molecular Formula: C22H25N3O4

Molecular Weight: 395.46

Names and Identifiers

Canonical SMILES:  O=C1OC(CCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C22H25N3O4/c26-22-20-5-2-1-4-19(20)21(29-22)6-3-11-23-12-14-24(15-13-23)16-17-7-9-18(10-8-17)25(27)28/h1-2,4-5,7-10,21H,3,6,11-16H2

Standard InChI Key:  UBNQHWBTFRIAOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177193

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.46

Molecular Weight (Monoisotopic): 395.1845

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 7.90

CX LogP: 3.70

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.63

References

1. Xu Q, Hu M, Li J, Ma X, Chu Z, Zhu Q, Zhang Y, Zhu P, Huang Y, He G..  (2022)  Discovery of novel brain-penetrant GluN2B NMDAR antagonists via pharmacophore-merging strategy as anti-stroke therapeutic agents.,  227  [PMID:34710748] [10.1016/j.ejmech.2021.113876]

Source

Source(1):

• Scientific Literature