ID: ALA3930600

Max Phase: Preclinical

Molecular Formula: C17H25F3N2O2

Molecular Weight: 346.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H25F3N2O2/c1-21-8-11-22-9-6-16(7-10-22)23-12-14-2-4-15(5-3-14)24-13-17(18,19)20/h2-5,16,21H,6-13H2,1H3

Standard InChI Key:  FPMCBNOZDJXPHM-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: 346.39

Molecular Weight (Monoisotopic): 346.1868

AlogP: 2.83

#Rotatable Bonds: 8

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: 2.31

CX LogD: -0.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.12

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