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

ID: ALA5284035

Chembl Id: CHEMBL5284035

Max Phase: Preclinical

Molecular Formula: C25H32I2NO3+

Molecular Weight: 648.34

Names and Identifiers

Canonical SMILES:  CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1

Standard InChI:  InChI=1S/C25H32I2NO3/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/h7-8,10,12,15-16,22-23H,5-6,9,11,13-14H2,1-4H3/q+1

Standard InChI Key:  LQXRCKBTNAXXHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284035

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.34

Molecular Weight (Monoisotopic): 648.0466

AlogP: 6.29

#Rotatable Bonds: 10

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.13

Np Likeness Score: 0.36

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature