ID: ALA3929454

Max Phase: Preclinical

Molecular Formula: C16H23F3N2O2

Molecular Weight: 332.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCN1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C16H23F3N2O2/c1-20-8-11-21-9-6-14(7-10-21)22-12-13-2-4-15(5-3-13)23-16(17,18)19/h2-5,14,20H,6-12H2,1H3

Standard InChI Key:  JXTSMPSQQKIELG-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: 332.37

Molecular Weight (Monoisotopic): 332.1712

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 33.73

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 2.94

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.92

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