1-(2,4,5-trichlorobenzyl)-15,3,5,7-tetraazatricyclo[3.3,1.1(3,7)]decane

ID: ALA4474391

Chembl Id: CHEMBL4474391

PubChem CID: 423645

Max Phase: Preclinical

Molecular Formula: C13H16Cl3N4+

Molecular Weight: 334.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cc(Cl)c(C[N+]23CN4CN(CN(C4)C2)C3)cc1Cl

Standard InChI:  InChI=1S/C13H16Cl3N4/c14-11-2-13(16)12(15)1-10(11)3-20-7-17-4-18(8-20)6-19(5-17)9-20/h1-2H,3-9H2/q+1

Standard InChI Key:  PFKJLVPOGRJSLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474391

   1-[(2,4,5-Trichlorophenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

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: 334.66

Molecular Weight (Monoisotopic): 333.0435

AlogP: 2.66

#Rotatable Bonds: 2

Polar Surface Area: 9.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -0.56

References

1.  (2013)  Novel drug targets to overcome de novo drug-resistance in multiple myeloma, 

Source

Source(1):

• Patent Bioactivity Data