ID: ALA5193057

Max Phase: Preclinical

Molecular Formula: C25H27N3O6S

Molecular Weight: 497.57

Representations

Canonical SMILES:  COC(=O)c1cc(O)c2cc(NC(=O)[C@H](CCSC)NC(=O)Nc3ccc(OC)cc3)ccc2c1

Standard InChI:  InChI=1S/C25H27N3O6S/c1-33-19-8-6-17(7-9-19)27-25(32)28-21(10-11-35-3)23(30)26-18-5-4-15-12-16(24(31)34-2)13-22(29)20(15)14-18/h4-9,12-14,21,29H,10-11H2,1-3H3,(H,26,30)(H2,27,28,32)/t21-/m0/s1

Standard InChI Key:  FVFXFQQOKMKXCS-NRFANRHFSA-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: 497.57

Molecular Weight (Monoisotopic): 497.1621

AlogP: 4.22

#Rotatable Bonds: 9

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.69

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.86

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