ID: ALA5191111

Max Phase: Preclinical

Molecular Formula: C20H24N4O4

Molecular Weight: 384.44

Representations

Canonical SMILES:  COC(=O)c1cc(O)c2cc(NC(=O)CCCCNC3=NCCN3)ccc2c1

Standard InChI:  InChI=1S/C20H24N4O4/c1-28-19(27)14-10-13-5-6-15(12-16(13)17(25)11-14)24-18(26)4-2-3-7-21-20-22-8-9-23-20/h5-6,10-12,25H,2-4,7-9H2,1H3,(H,24,26)(H2,21,22,23)

Standard InChI Key:  HDMHVLLEATXQNL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.44

Molecular Weight (Monoisotopic): 384.1798

AlogP: 1.99

#Rotatable Bonds: 7

Polar Surface Area: 112.05

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa: 11.26

CX LogP: 1.64

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.47

References

1. Iannelli G, Milite C, Marechal N, Cura V, Bonnefond L, Troffer-Charlier N, Feoli A, Rescigno D, Wang Y, Cipriano A, Viviano M, Bedford MT, Cavarelli J, Castellano S, Sbardella G..  (2022)  Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.,  65  (17.0): [PMID:35482954] [10.1021/acs.jmedchem.2c00252]

Source

Source(1):

• Scientific Literature