ID: ALA2179405

Max Phase: Preclinical

Molecular Formula: C22H31N5O3Si

Molecular Weight: 441.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1

Standard InChI:  InChI=1S/C22H31N5O3Si/c1-31(2,3)20-15-27(24-23-20)18-13-19(21(28)25-11-7-8-12-25)26(14-18)22(29)30-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,7-8,11-14,16H2,1-3H3/t18-,19-/m0/s1

Standard InChI Key:  AMUXFUKEWVWFMP-OALUTQOASA-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: 441.61

Molecular Weight (Monoisotopic): 441.2196

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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Np Likeness Score:

References

1. Van der Veken P, Fülöp V, Rea D, Gerard M, Van Elzen R, Joossens J, Cheng JD, Baekelandt V, De Meester I, Lambeir AM, Augustyns K..  (2012)  P2-substituted N-acylprolylpyrrolidine inhibitors of prolyl oligopeptidase: biochemical evaluation, binding mode determination, and assessment in a cellular model of synucleinopathy.,  55  (22): [PMID:23121075] [10.1021/jm301060g]

Source

Source(1):

• Scientific Literature