ID: ALA4295236

Max Phase: Preclinical

Molecular Formula: C21H21N3O2

Molecular Weight: 347.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)Nc1[nH]c2ccc(OCc3ccccc3)cc2c1C#N

Standard InChI:  InChI=1S/C21H21N3O2/c1-21(2,3)20(25)24-19-17(12-22)16-11-15(9-10-18(16)23-19)26-13-14-7-5-4-6-8-14/h4-11,23H,13H2,1-3H3,(H,24,25)

Standard InChI Key:  GPOSSEXBGJCWHA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 347.42

Molecular Weight (Monoisotopic): 347.1634

AlogP: 4.60

#Rotatable Bonds: 4

Polar Surface Area: 77.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.15

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.01

References

1. Bürli RW, Wei H, Ernst G, Mariga A, Hardern IM, Herlihy K, Cross AJ, Wesolowski SS, Chen H, McKay RDG, Weinberger DR, Brandon NJ, Barrow JC..  (2018)  Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening.,  28  (19): [PMID:30170942] [10.1016/j.bmcl.2018.08.012]

Source

Source(1):

• Scientific Literature