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

ID: ALA4529147

Chembl Id: CHEMBL4529147

PubChem CID: 155545132

Max Phase: Preclinical

Molecular Formula: C21H25N5

Molecular Weight: 347.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1

Standard InChI:  InChI=1S/C21H25N5/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15,22H2

Standard InChI Key:  PXLJRBKDJVSTTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529147

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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: 347.47

Molecular Weight (Monoisotopic): 347.2110

AlogP: 3.29

#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: 2.91

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.33

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