ID: ALA3984626

Max Phase: Preclinical

Molecular Formula: C21H26Cl2N2O2

Molecular Weight: 409.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCN1CCC(OCc2ccc(Oc3cccc(Cl)c3Cl)cc2)CC1

Standard InChI:  InChI=1S/C21H26Cl2N2O2/c1-24-11-14-25-12-9-17(10-13-25)26-15-16-5-7-18(8-6-16)27-20-4-2-3-19(22)21(20)23/h2-8,17,24H,9-15H2,1H3

Standard InChI Key:  NHEFIVVNRQJHSA-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: 409.36

Molecular Weight (Monoisotopic): 408.1371

AlogP: 4.99

#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: 4.22

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.67

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