ID: ALA4097411

Max Phase: Preclinical

Molecular Formula: C18H20N4O4

Molecular Weight: 356.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Nc1ccc2cnccc2c1

Standard InChI:  InChI=1S/C18H20N4O4/c1-26-17(24)15-3-2-8-22(15)16(23)11-20-18(25)21-14-5-4-13-10-19-7-6-12(13)9-14/h4-7,9-10,15H,2-3,8,11H2,1H3,(H2,20,21,25)/t15-/m0/s1

Standard InChI Key:  YLQCHFDXDDZKEE-HNNXBMFYSA-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: 356.38

Molecular Weight (Monoisotopic): 356.1485

AlogP: 1.52

#Rotatable Bonds: 4

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa: 5.14

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.54

References

1. Kaniskan HÜ, Eram MS, Zhao K, Szewczyk MM, Yang X, Schmidt K, Luo X, Xiao S, Dai M, He F, Zang I, Lin Y, Li F, Dobrovetsky E, Smil D, Min SJ, Lin-Jones J, Schapira M, Atadja P, Li E, Barsyte-Lovejoy D, Arrowsmith CH, Brown PJ, Liu F, Yu Z, Vedadi M, Jin J..  (2018)  Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).,  61  (3): [PMID:29244490] [10.1021/acs.jmedchem.7b01674]

Source

Source(1):

• Scientific Literature