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

ID: ALA4455053

Chembl Id: CHEMBL4455053

PubChem CID: 155524674

Max Phase: Preclinical

Molecular Formula: C22H25BrN4O

Molecular Weight: 441.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1

Standard InChI:  InChI=1S/C22H25BrN4O/c1-28-22-8-4-17(5-9-22)14-20-16-27(25-24-20)21-10-12-26(13-11-21)15-18-2-6-19(23)7-3-18/h2-9,16,21H,10-15H2,1H3

Standard InChI Key:  QFZJNBSAHNUNMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455053

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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: 441.37

Molecular Weight (Monoisotopic): 440.1212

AlogP: 4.48

#Rotatable Bonds: 6

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 4.35

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.36

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