3-(4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodophenoxy)-N,N,N-trimethylpropan-1-aminium

ID: ALA3786426

Chembl Id: CHEMBL3786426

PubChem CID: 70702122

Max Phase: Preclinical

Molecular Formula: C25H30I2NO3+

Molecular Weight: 646.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1

Standard InChI:  InChI=1S/C25H30I2NO3/c1-5-6-11-22-23(18-10-7-8-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-9-13-28(2,3)4/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3/q+1

Standard InChI Key:  SOFIRHJYYHVQEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786426

   3-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium

2. Alternative Forms:

   

   ALA3786426

   3-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;iodide

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: 646.33

Molecular Weight (Monoisotopic): 646.0310

AlogP: 6.69

#Rotatable Bonds: 10

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.11

Np Likeness Score: 0.19

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

Source

Source(1):

• Scientific Literature