ID: ALA5202463

Max Phase: Preclinical

Molecular Formula: C19H24N4O4

Molecular Weight: 372.43

Representations

Canonical SMILES:  COC(=O)c1cc(O)c2cc(NC(=O)CCCCCNC(=N)N)ccc2c1

Standard InChI:  InChI=1S/C19H24N4O4/c1-27-18(26)13-9-12-6-7-14(11-15(12)16(24)10-13)23-17(25)5-3-2-4-8-22-19(20)21/h6-7,9-11,24H,2-5,8H2,1H3,(H,23,25)(H4,20,21,22)

Standard InChI Key:  BRWPQBVHUNXYSR-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: 372.43

Molecular Weight (Monoisotopic): 372.1798

AlogP: 2.31

#Rotatable Bonds: 8

Polar Surface Area: 137.53

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.68

CX Basic pKa: 12.15

CX LogP: 1.77

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.21

Np Likeness Score: -0.25

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