N,N'-Dibenzyl-N-[2-(dimethylamino)ethyl]-N'-(3-methoxybenzyl)ethane-1,2-diamine

ID: ALA3798296

Chembl Id: CHEMBL3798296

PubChem CID: 101510163

Max Phase: Preclinical

Molecular Formula: C28H37N3O

Molecular Weight: 431.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1

Standard InChI:  InChI=1S/C28H37N3O/c1-29(2)17-18-30(22-25-11-6-4-7-12-25)19-20-31(23-26-13-8-5-9-14-26)24-27-15-10-16-28(21-27)32-3/h4-16,21H,17-20,22-24H2,1-3H3

Standard InChI Key:  FYVQZLVECMCTTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798296

   N'-benzyl-N'-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-N,N-dimethylethane-1,2-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.62

Molecular Weight (Monoisotopic): 431.2937

AlogP: 4.76

#Rotatable Bonds: 13

Polar Surface Area: 18.95

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.86

CX LogP: 5.24

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -0.89

References

1. Bruno C, Cavalluzzi MM, Rusciano MR, Lovece A, Carrieri A, Pracella R, Giannuzzi G, Polimeno L, Viale M, Illario M, Franchini C, Lentini G..  (2016)  The chemosensitizing agent lubeluzole binds calmodulin and inhibits Ca(2+)/calmodulin-dependent kinase II.,  116  [PMID:27043269] [10.1016/j.ejmech.2016.03.045]

Source

Source(1):

• Scientific Literature