ID: ALA3956007

Max Phase: Preclinical

Molecular Formula: C20H30N4O

Molecular Weight: 342.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCN1CCC(OCc2ccc(-n3nc(C)cc3C)cc2)CC1

Standard InChI:  InChI=1S/C20H30N4O/c1-16-14-17(2)24(22-16)19-6-4-18(5-7-19)15-25-20-8-11-23(12-9-20)13-10-21-3/h4-7,14,20-21H,8-13,15H2,1-3H3

Standard InChI Key:  DBWNSLHFKVEMFR-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: 342.49

Molecular Weight (Monoisotopic): 342.2420

AlogP: 2.69

#Rotatable Bonds: 7

Polar Surface Area: 42.32

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 1.93

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.63

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