ID: ALA5203516

Max Phase: Preclinical

Molecular Formula: C18H23N5O4

Molecular Weight: 373.41

Representations

Canonical SMILES:  CNC(=N)NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1

Standard InChI:  InChI=1S/C18H23N5O4/c1-20-17(19)21-6-3-7-22-18(26)23-13-5-4-11-8-12(16(25)27-2)9-15(24)14(11)10-13/h4-5,8-10,24H,3,6-7H2,1-2H3,(H3,19,20,21)(H2,22,23,26)

Standard InChI Key:  BXCVJKNZRMRWIF-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: 373.41

Molecular Weight (Monoisotopic): 373.1750

AlogP: 1.59

#Rotatable Bonds: 6

Polar Surface Area: 135.57

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.68

CX Basic pKa: 12.27

CX LogP: 0.72

CX LogD: -0.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.20

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