3-(4-(2-Butylbenzofuran-3-carbonyl)phenoxy)-N,N,N-triethylpropan-1-aminium iodide

ID: ALA4127515

Chembl Id: CHEMBL4127515

PubChem CID: 145963620

Max Phase: Preclinical

Molecular Formula: C28H38INO3

Molecular Weight: 436.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](CC)(CC)CC)cc1.[I-]

Standard InChI:  InChI=1S/C28H38NO3.HI/c1-5-9-14-26-27(24-13-10-11-15-25(24)32-26)28(30)22-16-18-23(19-17-22)31-21-12-20-29(6-2,7-3)8-4;/h10-11,13,15-19H,5-9,12,14,20-21H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  MRXPQZJOJWOOHF-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: 436.62

Molecular Weight (Monoisotopic): 436.2846

AlogP: 6.65

#Rotatable Bonds: 13

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.04

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]

Source

Source(1):

• Scientific Literature