ID: ALA267421

Max Phase: Preclinical

Molecular Formula: C16H23N5O5Si

Molecular Weight: 393.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CONc1nc(C#C[Si](C)(C)C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H23N5O5Si/c1-25-20-14-11-15(19-10(18-14)5-6-27(2,3)4)21(8-17-11)16-13(24)12(23)9(7-22)26-16/h8-9,12-13,16,22-24H,7H2,1-4H3,(H,18,19,20)/t9-,12-,13-,16-/m1/s1

Standard InChI Key:  UOJJCTHGWLSJEL-RVXWVPLUSA-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: 393.48

Molecular Weight (Monoisotopic): 393.1468

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Volpini R, Dal Ben D, Lambertucci C, Taffi S, Vittori S, Klotz KN, Cristalli G..  (2007)  N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor.,  50  (6): [PMID:17309246] [10.1021/jm060963u]

Source

Source(1):

• Scientific Literature