procainamide-RG108 hybride

ID: ALA3414630

Chembl Id: CHEMBL3414630

PubChem CID: 56935564

Max Phase: Preclinical

Molecular Formula: C33H48N4O3

Molecular Weight: 548.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C33H48N4O3/c1-3-36(4-2)26-24-35-31(38)27-19-21-28(22-20-27)34-23-15-11-9-7-5-6-8-10-12-16-25-37-32(39)29-17-13-14-18-30(29)33(37)40/h13-14,17-22,34H,3-12,15-16,23-26H2,1-2H3,(H,35,38)

Standard InChI Key:  PWZDNWLBUVGUCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3414630

   N-[2-(diethylamino)ethyl]-4-[12-(1,3-dioxoisoindol-2-yl)dodecylamino]benzamide

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: 548.77

Molecular Weight (Monoisotopic): 548.3726

AlogP: 6.37

#Rotatable Bonds: 20

Polar Surface Area: 81.75

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 6.13

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -1.08

References

1. Erdmann A, Halby L, Fahy J, Arimondo PB..  (2015)  Targeting DNA methylation with small molecules: what's next?,  58  (6): [PMID:25406944] [10.1021/jm500843d]

Source

Source(1):

• Scientific Literature