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

ID: ALA4129980

Chembl Id: CHEMBL4129980

PubChem CID: 145962898

Max Phase: Preclinical

Molecular Formula: C27H36INO5

Molecular Weight: 454.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H36NO5.HI/c1-7-8-13-22-25(20-12-9-10-14-21(20)33-22)26(29)19-17-23(30-5)27(24(18-19)31-6)32-16-11-15-28(2,3)4;/h9-10,12,14,17-18H,7-8,11,13,15-16H2,1-6H3;1H/q+1;/p-1

Standard InChI Key:  XEHCTOBMPNYETK-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: 454.59

Molecular Weight (Monoisotopic): 454.2588

AlogP: 5.50

#Rotatable Bonds: 12

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.34

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