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

ID: ALA4129540

Chembl Id: CHEMBL4129540

PubChem CID: 70702121

Max Phase: Preclinical

Molecular Formula: C25H30I3NO3

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.[I-]

Standard InChI:  InChI=1S/C25H30I2NO3.HI/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;1H/q+1;/p-1

Standard InChI Key:  PXOYAAYHENLPHG-UHFFFAOYSA-M

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. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A..  (2018)  Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases.,  26  (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030]

2. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source

Source(1):

• Scientific Literature