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

ID: ALA4459824

Chembl Id: CHEMBL4459824

PubChem CID: 155527364

Max Phase: Preclinical

Molecular Formula: C23H25BrN4O2

Molecular Weight: 469.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1

Standard InChI:  InChI=1S/C23H25BrN4O2/c1-30-23(29)19-6-2-18(3-7-19)15-27-12-10-22(11-13-27)28-16-21(25-26-28)14-17-4-8-20(24)9-5-17/h2-9,16,22H,10-15H2,1H3

Standard InChI Key:  CJLMASGFNZUFBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459824

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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: 469.38

Molecular Weight (Monoisotopic): 468.1161

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.21

CX LogP: 4.51

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.30

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