4-((4-(4-(4-bromobenzyl)-1H-1,2,3-triazol-1-yl)piperidin-1-yl)methyl)aniline

ID: ALA4444356

Chembl Id: CHEMBL4444356

PubChem CID: 155517242

Max Phase: Preclinical

Molecular Formula: C21H24BrN5

Molecular Weight: 426.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1

Standard InChI:  InChI=1S/C21H24BrN5/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14,23H2

Standard InChI Key:  XFFULVCSYALHCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444356

   ---

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: 426.36

Molecular Weight (Monoisotopic): 425.1215

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 59.97

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 3.68

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.37

References

1. Ramana Murthy AV, Narendar V, Kumar NS, Aparna P, Durga Bhavani AK, Gautier F, Barillé-Nion S, Juin P, Mosset P, Grée R, Levoin N..  (2019)  Targeting PUMA/Bcl-xL interaction by new specific compounds to unleash apoptotic process in cancer cells.,  162  [PMID:30453244] [10.1016/j.ejmech.2018.10.069]

2. Levoin N, Murthy AVR, Narendar V, Kumar NS, Aparna P, Bhavani AKD, Reddy CR, Mosset P, Grée R..  (2022)  Discovery of potent dual ligands for dopamine D4 and σ1 receptors.,  69  [PMID:35753263] [10.1016/j.bmc.2022.116851]

Source

Source(1):

• Scientific Literature