ID: ALA3957029

Max Phase: Preclinical

Molecular Formula: C21H28N2O

Molecular Weight: 324.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCN1CCC(OCc2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C21H28N2O/c1-22-13-16-23-14-11-21(12-15-23)24-17-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,21-22H,11-17H2,1H3

Standard InChI Key:  GBDIISBIAOHVMJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 324.47

Molecular Weight (Monoisotopic): 324.2202

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 24.50

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 3.16

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.61

References

1. Shen Y, Szewczyk MM, Eram MS, Smil D, Kaniskan HÜ, de Freitas RF, Senisterra G, Li F, Schapira M, Brown PJ, Arrowsmith CH, Barsyte-Lovejoy D, Liu J, Vedadi M, Jin J..  (2016)  Discovery of a Potent, Selective, and Cell-Active Dual Inhibitor of Protein Arginine Methyltransferase 4 and Protein Arginine Methyltransferase 6.,  59  (19): [PMID:27584694] [10.1021/acs.jmedchem.6b01033]

Source

Source(1):

• Scientific Literature