4-(4-(4-bromobenzyl)-1H-1,2,3-triazol-1-yl)-1-(3-nitrobenzyl)piperidine

ID: ALA4437286

Chembl Id: CHEMBL4437286

PubChem CID: 155512273

Max Phase: Preclinical

Molecular Formula: C21H22BrN5O2

Molecular Weight: 456.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)c1

Standard InChI:  InChI=1S/C21H22BrN5O2/c22-18-6-4-16(5-7-18)12-19-15-26(24-23-19)20-8-10-25(11-9-20)14-17-2-1-3-21(13-17)27(28)29/h1-7,13,15,20H,8-12,14H2

Standard InChI Key:  AGPHPFAUCHBPIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437286

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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: 456.34

Molecular Weight (Monoisotopic): 455.0957

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 77.09

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 4.45

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.86

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]

Source

Source(1):

• Scientific Literature