ID: ALA5208851

Max Phase: Preclinical

Molecular Formula: C19H24N4O4

Molecular Weight: 372.43

Representations

Canonical SMILES:  CN(C)C(=N)NCCCCC(=O)Nc1ccc2cc(C(=O)O)cc(O)c2c1

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

Standard InChI Key:  MFWHDYHTQSMABU-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: 2.44

#Rotatable Bonds: 7

Polar Surface Area: 125.75

Molecular Species: ZWITTERION

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.76

CX Basic pKa: 12.46

CX LogP: 0.16

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -0.24

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