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

ID: ALA4547311

Chembl Id: CHEMBL4547311

PubChem CID: 155553588

Max Phase: Preclinical

Molecular Formula: C22H27N5O

Molecular Weight: 377.49

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27N5O/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,10-15,23H2,1H3

Standard InChI Key:  QMKXLFPSTICJKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547311

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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: 377.49

Molecular Weight (Monoisotopic): 377.2216

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 69.20

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 2.75

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.23

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